methyl 3-{[4-(methoxycarbonyl)phenyl]methyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 390778
• 分子式: C23H28N2O6
• 平均质量: 428.47822
• 单一同位素质量: 428.19473663
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(C(=O)OC)cc1)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H28N2O6/c1-15(2)31-19-13-20(26)25-12-11-24(10-9-18(25)21(19)23(28)30-4)14-16-5-7-17(8-6-16)22(27)29-3/h5-8,13,15H,9-12,14H2,1-4H3
• InChIKey: GRXWNMGJVNQRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(methoxycarbonyl)phenyl]methyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-isopropoxy-3-{[4-(methoxycarbonyl)phenyl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-3-[4-(methoxycarbonyl)benzyl]-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): 0.16181898
• LogD (pH = 7.4): 1.7387912
• Log P: 2.0223103
• 摩尔折射率: 118.1451 cm^3
• 极化性: 44.651653 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.36
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5