methyl 3-(2H-1,3-benzodioxol-4-ylmethyl)-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: 416468
• 分子式: C27H27FN2O6
• 平均质量: 494.5114832
• 单一同位素质量: 494.18531481
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3OCOc3ccc1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C27H27FN2O6/c1-33-27(32)25-21-9-11-29(16-19-6-4-8-22-26(19)36-17-35-22)12-13-30(21)24(31)15-23(25)34-14-10-18-5-2-3-7-20(18)28/h2-8,15H,9-14,16-17H2,1H3
• InChIKey: YEZPHWNAQJNPOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2H-1,3-benzodioxol-4-ylmethyl)-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-(2H-1,3-benzodioxol-4-ylmethyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1,3-benzodioxol-4-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.490991
• LogD (pH = 7.4): 2.8716736
• Log P: 3.02452
• 摩尔折射率: 132.3033 cm^3
• 极化性: 50.054993 Å^3
• 极化表面积: 77.54 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: 7
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.95
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7