methyl 4-({4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate

• ChemBase编号: 387662
• 分子式: C24H25ClN2O4
• 平均质量: 440.9193
• 单一同位素质量: 440.15028497
• SMILES: C1(C(=O)N2CCC(=O)N(Cc3ccc(C(=O)OC)cc3)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(CCC1=O)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H25ClN2O4/c1-31-22(29)18-4-2-17(3-5-18)16-27-15-14-26(13-10-21(27)28)23(30)24(11-12-24)19-6-8-20(25)9-7-19/h2-9H,10-16H2,1H3
• InChIKey: CUFPMBVXHMNEDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate
• 别名: methyl 4-[(4-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-7-oxo-1,4-diazepan-1-yl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4025536
• LogD (pH = 7.4): 3.4025536
• Log P: 3.4025536
• 摩尔折射率: 118.1278 cm^3
• 极化性: 45.599236 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.79
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5