methyl 9-[(4-fluorophenyl)methoxy]-3-[(1-methyl-1H-indol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 479265
• 分子式: C28H28FN3O4
• 平均质量: 489.5380232
• 单一同位素质量: 489.20638461
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cn(c3c1cccc3)C)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C28H28FN3O4/c1-30-16-20(22-5-3-4-6-23(22)30)17-31-12-11-24-27(28(34)35-2)25(15-26(33)32(24)14-13-31)36-18-19-7-9-21(29)10-8-19/h3-10,15-16H,11-14,17-18H2,1-2H3
• InChIKey: GVOJWWNZHOZQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-3-[(1-methyl-1H-indol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(4-fluorophenyl)methoxy]-3-[(1-methylindol-3-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-3-[(1-methyl-1H-indol-3-yl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7820176
• LogD (pH = 7.4): 2.5560682
• Log P: 3.4350634
• 摩尔折射率: 137.7646 cm^3
• 极化性: 52.719357 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.43
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 6