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

• ChemBase编号: 439778
• 分子式: C23H29FN2O4
• 平均质量: 416.4857632
• 单一同位素质量: 416.21113564
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(C)C)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)CC(C)C
• InChI: InChI=1S/C23H29FN2O4/c1-16(2)15-25-10-8-19-22(23(28)29-3)20(14-21(27)26(19)12-11-25)30-13-9-17-6-4-5-7-18(17)24/h4-7,14,16H,8-13,15H2,1-3H3
• InChIKey: FDJKFPSPTFNCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(2-methylpropyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(2-methylpropyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-isobutyl-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): 0.44993672
• LogD (pH = 7.4): 2.2145467
• Log P: 2.9211166
• 摩尔折射率: 115.668 cm^3
• 极化性: 43.49129 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.74
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6