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

• ChemBase编号: 426587
• 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(CC2)Cc1cc(OC)ccc1)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H29FN2O5/c1-33-21-8-5-6-19(16-21)18-29-12-10-23-26(27(32)34-2)24(17-25(31)30(23)14-13-29)35-15-11-20-7-3-4-9-22(20)28/h3-9,16-17H,10-15,18H2,1-2H3
• InChIKey: MYVPPQAFBUUTIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(3-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-[(3-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-(3-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): 1.2875948
• LogD (pH = 7.4): 2.909706
• Log P: 3.2436152
• 摩尔折射率: 132.9996 cm^3
• 极化性: 50.07261 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: -4.16
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7