methyl 3-[(2-fluoro-4-methoxyphenyl)methyl]-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 316118
• 分子式: C27H28F2N2O5
• 平均质量: 498.5184264
• 单一同位素质量: 498.19662845
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)OC)F)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C27H28F2N2O5/c1-34-20-8-7-19(22(29)15-20)17-30-11-9-23-26(27(33)35-2)24(16-25(32)31(23)13-12-30)36-14-10-18-5-3-4-6-21(18)28/h3-8,15-16H,9-14,17H2,1-2H3
• InChIKey: CROIKZIFHLSPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-fluoro-4-methoxyphenyl)methyl]-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2-fluoro-4-methoxyphenyl)methyl]-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-fluoro-4-methoxybenzyl)-9-[2-(2-fluorophenyl)ethoxy]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1548262
• LogD (pH = 7.4): 3.3060675
• Log P: 3.3863173
• 摩尔折射率: 133.216 cm^3
• 极化性: 49.7846 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.54
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7