methyl 3-[(3,5-dimethylphenyl)methyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 514388
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(cc(c1)C)C)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H34N4O4/c1-19-12-20(2)14-22(13-19)18-30-8-7-23-26(27(33)34-4)24(15-25(32)31(23)10-9-30)35-11-5-6-21-16-28-29(3)17-21/h12-17H,5-11,18H2,1-4H3
• InChIKey: RXHRYBIZOJDVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,5-dimethylphenyl)methyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-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-dimethylphenyl)methyl]-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,5-dimethylbenzyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 极化性: 51.821194 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69974416
• LogD (pH = 7.4): 2.4629388
• Log P: 3.157856
• 摩尔折射率: 149.9068 cm^3

Provided by Chembridge

• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.32