methyl 3-[(2-ethoxyphenyl)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: 433605
• 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(OCC)cccc1)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: CCOc1ccccc1CN1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OCc1ccc(cc1)F
• InChI: InChI=1S/C27H29FN2O5/c1-3-34-23-7-5-4-6-20(23)17-29-13-12-22-26(27(32)33-2)24(16-25(31)30(22)15-14-29)35-18-19-8-10-21(28)11-9-19/h4-11,16H,3,12-15,17-18H2,1-2H3
• InChIKey: RQDGNXVLXQLERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-ethoxyphenyl)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-[(2-ethoxyphenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-ethoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5223712
• LogD (pH = 7.4): 3.0620189
• Log P: 3.311762
• 摩尔折射率: 132.9932 cm^3
• 极化性: 50.142582 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: 4.6
• LOG S: -4.57
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6