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

• ChemBase编号: 319090
• 分子式: C27H29FN2O5
• 平均质量: 480.5279632
• 单一同位素质量: 480.20605026
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(OC)cccc1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COc1ccccc1CN1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OCCc1ccccc1F
• InChI: InChI=1S/C27H29FN2O5/c1-33-23-10-6-4-8-20(23)18-29-13-11-22-26(27(32)34-2)24(17-25(31)30(22)15-14-29)35-16-12-19-7-3-5-9-21(19)28/h3-10,17H,11-16,18H2,1-2H3
• InChIKey: ZWQZTGYNFFIPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(2-methoxybenzyl)-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): 1.4201308
• LogD (pH = 7.4): 2.9780676
• Log P: 3.2436152
• 摩尔折射率: 132.9996 cm^3
• 极化性: 50.072815 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: 4.4
• LOG S: -4.43
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7