methyl 3-[(3,5-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: 417454
• 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(Cc1cc(cc(c1)OC)OC)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COc1cc(CN2CCn3c(CC2)c(C(=O)OC)c(cc3=O)OCc2ccc(cc2)F)cc(c1)OC
• InChI: InChI=1S/C27H29FN2O6/c1-33-21-12-19(13-22(14-21)34-2)16-29-9-8-23-26(27(32)35-3)24(15-25(31)30(23)11-10-29)36-17-18-4-6-20(28)7-5-18/h4-7,12-15H,8-11,16-17H2,1-3H3
• InChIKey: BGXGEGKUDSSRMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,5-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-[(3,5-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-(3,5-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): 1.0970331
• LogD (pH = 7.4): 2.5855362
• Log P: 2.7972827
• 摩尔折射率: 134.7078 cm^3
• 极化性: 50.843437 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: 4.16
• LOG S: -3.83
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6