methyl 3-[(4-chlorophenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 689866
• 分子式: C24H28ClN3O5
• 平均质量: 473.94922
• 单一同位素质量: 473.17174869
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(Cl)cc1)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClN3O5/c1-26-13-17(11-21(26)29)15-33-20-12-22(30)28-10-9-27(14-16-3-5-18(25)6-4-16)8-7-19(28)23(20)24(31)32-2/h3-6,12,17H,7-11,13-15H2,1-2H3
• InChIKey: NPEXKHUFEBTAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-chlorophenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-chlorophenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-chlorobenzyl)-9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-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): -0.5262285
• LogD (pH = 7.4): 0.83679867
• Log P: 0.9819897
• 摩尔折射率: 126.952 cm^3
• 极化性: 48.129047 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.04
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6