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

• ChemBase编号: 485104
• 分子式: C27H29FN2O6
• 平均质量: 496.5273632
• 单一同位素质量: 496.20096488
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)OC)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H29FN2O6/c1-33-22-9-6-19(14-23(22)34-2)16-29-11-10-21-26(27(32)35-3)24(15-25(31)30(21)13-12-29)36-17-18-4-7-20(28)8-5-18/h4-9,14-15H,10-13,16-17H2,1-3H3
• InChIKey: BLOIGODWFGQSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,4-dimethoxyphenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(3,4-dimethoxyphenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,4-dimethoxybenzyl)-9-[(4-fluorobenzyl)oxy]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0983065
• LogD (pH = 7.4): 2.5860448
• Log P: 2.7972827
• 摩尔折射率: 134.7078 cm^3
• 极化性: 50.844875 Å^3
• 极化表面积: 77.54 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: 7
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.68
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6