![C30H28N2O7 6H-FURO [2 ′, 3 ': 4,5] Oxazolo [3,2-A] pirimidin-6-one, 2-[[bis (4-metoksi fenil) fenilmetoksi] metil] -2,3,3,3,3,3S, 9a-tetrahydro-3-hydro-3as, 3r, 9a-tetrahydro-3-hydroxy-, 9a-tetrahydro-3-hydroxy, 9ahydro-3-hydroxy, 9ahydro-3-hydroxy-, 9a-tetrahydro-3-hydroxy-, 9a-tetrahydro-3-hydroxy-, 9a-tetrahydro-3-hydro-3as-3as, 3r, 9a-tetrahydro-3-hydroxy-( (9ci, aci)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H28N2O7 6H-FURO [2 ′, 3 ': 4,5] Oxazolo [3,2-A] pirimidin-6-one, 2-[[bis (4-metoksi fenil) fenilmetoksi] metil] -2,3,3,3,3,3S, 9a-tetrahydro-3-hydro-3as, 3r, 9a-tetrahydro-3-hydroxy-, 9a-tetrahydro-3-hydroxy, 9ahydro-3-hydroxy, 9ahydro-3-hydroxy-, 9a-tetrahydro-3-hydroxy-, 9a-tetrahydro-3-hydroxy-, 9a-tetrahydro-3-hydro-3as-3as, 3r, 9a-tetrahydro-3-hydroxy-( (9ci, aci) predstavljena slika](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H-FURO [2 ′, 3 ': 4,5] Oxazolo [3,2-A] pirimidin-6-one, 2-[[bis (4-metoksi fenil) fenilmetoksi] metil] -2,3,3,3,3,3S, 9a-tetrahydro-3-hydro-3as, 3r, 9a-tetrahydro-3-hydroxy-, 9a-tetrahydro-3-hydroxy, 9ahydro-3-hydroxy, 9ahydro-3-hydroxy-, 9a-tetrahydro-3-hydroxy-, 9a-tetrahydro-3-hydroxy-, 9a-tetrahydro-3-hydro-3as-3as, 3r, 9a-tetrahydro-3-hydroxy-( (9ci, aci)
| Ključne fizikalne lastnosti | Vrednost | Stanje |
| Molekularna teža | 528.55 | - |
| Tališče (eksperimentalno) | 129,5-130 ° C. | - |
| Vrelišče (napovedano) | 688,2 ± 65,0 ° C. | Pritisnite: 760 Torr |
| Gostota (napovedano) | 1,35 ± 0,1 g/cm3 | Temp: 20 ° C; Pritisnite: 760 Torr |
| PKA (napovedano) | 12,51 ± 0,40 | Najbolj kisla temp: 25 ° C |
Kanonični nasmehi o = c1n = c2oc3c (o) c (oc3n2c = c1) coc (c = 4c = cc = cc4) (c5 = cc = c (oc) c = c5) c6 = cc = c (oc) c = c6
Izomerni nasmehi c (oc [c@h] 1o [c @@] 2 ([c@@@ h] 1o) (oc = 3n2c = cc (= o) n3) [h]) [h]) (c4 = cc = c (oc) c = c4) (c5 = cc (oc) c6 = cc = cc = cc
Inchi
INCHI = 1S/C30H28N2O7/C1-35-22-12-8-20 (9-13-22) 30 (19-6-3-5-5-7-7-19,21-14-23 (36-2) 15-11-21) 37-18-24-26 (34) 27-28 (34) 27-28 (34) 27-28 (34) 27-28 (34) 27-28 (34) 27-28 (34) 27-28 (34) 27-28 (34) 27-28 (34) 16-25 (33) 31-29 (32) 39-27/H3-17,24,26-28,34H, 18H2,1-2H3/T24-, 26-, 27+, 28-/m1/s1
KLJUČ INCHI
OEILLWHCGAICDW-AOGFTHLWSA-N
2 druga imena za to snov
(2R, 3R, 3AS, 9AR) -2-[[bis (4-metoksifenil) fenilmetoksi] metil] -2,3,3A, 9a-tetrahidro-3-hidroksi-6H-furo [2 ', 3': 4,5] oksazol [3,2-A]; 6H-furo [2 ', 3': 4,5] Oxazolo [3,2-A] pirimidin-6-one, 2-[[bis (4-metoksifenil) fenilmetoksi] metil] -2,3,3a, 9a-
tetrahidro-3-hidroksi-, [2R- (2α, 3β, 3aβ, 9aβ)]-(ZCI)
| Na voljo so lastnosti |
| Toplotna |
Toplotna
| Lastnina | Vrednost | Stanje | Vir |
| Talilna točka | 129,5-130 ° C. | (1) Cas | |
(1) Szlenkier, Maurycy; Nukleozidi, nukleotidi in nukleinske kisline, (2016), 35 (8), 410-425, Caplus
| Na voljo so spektri |
| 1H NMR |
| 13C NMR |
| IR |
| Masa |
Predvidene lastnosti
| Na voljo so lastnosti |
| Biološko |
| Kemična |
| Gostota |
| Lipinski |
| Povezana struktura |
| Toplotna |
Biološko
| Lastnina | Vrednost | Stanje | Vir |
| Faktor biokoncentracije | 1360 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor biokoncentracije | 1360 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor biokoncentracije | 1360 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor biokoncentracije | 1360 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor biokoncentracije | 1360 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor biokoncentracije | 1360 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor biokoncentracije | 1360 | pH 7; Temp: 25 ° C. | (1) ACD |
| Lastnina | Vrednost | Stanje | Vir |
| Faktor biokoncentracije | 1360 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor biokoncentracije | 1360 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor biokoncentracije | 1350 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Izračunano z uporabo napredne programske opreme za razvoj kemije (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kemična
| Lastnina | Vrednost | Stanje | Vir |
| Koc | 6080 | pH 1; Temp: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 3; Temp: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 5; Temp: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 6; Temp: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 7; Temp: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 6070 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 6060 | pH 10; Temp: 25 ° C. | (1) ACD |
| dnevnik | 4.42 | pH 1; Temp: 25 ° C. | (1) ACD |
| dnevnik | 4.42 | pH 2; Temp: 25 ° C. | (1) ACD |
| dnevnik | 4.42 | pH 3; Temp: 25 ° C. | (1) ACD |
| dnevnik | 4.42 | pH 4; Temp: 25 ° C. | (1) ACD |
| dnevnik | 4.42 | pH 5; Temp: 25 ° C. | (1) ACD |
| dnevnik | 4.42 | pH 6; Temp: 25 ° C. | (1) ACD |
| dnevnik | 4.42 | pH 7; Temp: 25 ° C. | (1) ACD |
| dnevnik | 4.42 | pH 8; Temp: 25 ° C. | (1) ACD |
| dnevnik | 4.42 | pH 9; Temp: 25 ° C. | (1) ACD |
| dnevnik | 4.42 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 4.424 ± 0,618 | Temp: 25 ° C. | (1) ACD |
| Masna intrinzična topnost | 5,8 x 10-4 g/l | Temp: 25 ° C. | (1) ACD |
| Masna topnost | 5,8 x 10-4 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masna topnost | 5,8 x 10-4 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masna topnost | 5,8 x 10-4 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masna topnost | 5,8 x 10-4 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masna topnost | 5,8 x 10-4 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Lastnina | Vrednost | Stanje | Vir |
| Masna topnost | 5,8 x 10-4 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masna topnost | 5,8 x 10-4 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masna topnost | 5,8 x 10-4 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masna topnost | 5,8 x 10-4 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masna topnost | 5,8 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masna topnost | 5,8 x 10-4 g/l | Unbuffered Water pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molarna intrinzična topnost | 1,1 x 10-6 mol/l | Temp: 25 ° C. | (1) ACD |
| Molarna topnost | 1,1 x 10-6 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molarna topnost | 1,1 x 10-6 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molarna topnost | 1,1 x 10-6 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molarna topnost | 1,1 x 10-6 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molarna topnost | 1,1 x 10-6 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molarna topnost | 1,1 x 10-6 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molarna topnost | 1,1 x 10-6 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molarna topnost | 1,1 x 10-6 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molarna topnost | 1,1 x 10-6 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molarna topnost | 1,1 x 10-6 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Molarna topnost | 1,1 x 10-6 mol/l | Unbuffered Water pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molekularna teža | 528.55 | ||
| PKA | 12,51 ± 0,40 | Najbolj kisla temp: 25 ° C | (1) ACD |
| PKA | -4,70 ± 0,60 | Najosnovnejša temp: 25 ° C | (1) ACD |
| Parni tlak | 6,91 x 10-20 Torr | Temp: 25 ° C. | (1) ACD |
(1) Izračunano z uporabo napredne programske opreme za razvoj kemije (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Gostota
| Lastnina | Vrednost | Stanje | Vir |
| Gostota | 1,35 ± 0,1 g/cm3 | Temp: 20 ° C; Pritisnite: 760 Torr | (1) ACD |
| Molarni volumen | 389,8 ± 7,0 cm3/mol | Temp: 20 ° C; Pritisnite: 760 Torr | (1) ACD |
(1) Izračunano z uporabo napredne programske opreme za razvoj kemije (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Lastnina | Vrednost | Stanje | Vir |
| Prosto vrtljive vezi | 9 | (1) ACD | |
| Lastnina | Vrednost | Stanje | Vir |
| H sprejemniki | 9 | (1) ACD | |
| H donatorji | 1 | (1) ACD | |
| H vsota darovalca/sprejemnika | 10 | (1) ACD | |
| logp | 4.424 ± 0,618 | Temp: 25 ° C. | (1) ACD |
| Molekularna teža | 528.55 |
(1) Izračunano z uporabo napredne programske opreme za razvoj kemije (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Povezana struktura
| Lastnina | Vrednost | Stanje | Vir |
| Polarna površina | 99.1 A2 | (1) ACD | |
(1) Izračunano z uporabo napredne programske opreme za razvoj kemije (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Toplotna
| Lastnina | Vrednost | Stanje | Vir |
| Vrelišča | 688,2 ± 65,0 ° C. | Pritisnite: 760 Torr | (1) ACD |
| Entalpija uparjanja | 105,96 ± 3,0 kJ/mol | Pritisnite: 760 Torr | (1) ACD |
| Flash Point | 370,0 ± 34,3 ° C. | (1) ACD |
(1) Izračunano z uporabo napredne programske opreme za razvoj kemije (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Na voljo so spektri
1H NMR
13C NMR
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