methyl 3-[(4-cyclohexanecarbonyl-7-oxo-1,4-diazepan-1-yl)methyl]benzoate

• ChemBase编号: 737260
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCN(C(=O)C2CCCCC2)CC1)Cc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)C1CCCCC1
• InChI: InChI=1S/C21H28N2O4/c1-27-21(26)18-9-5-6-16(14-18)15-23-13-12-22(11-10-19(23)24)20(25)17-7-3-2-4-8-17/h5-6,9,14,17H,2-4,7-8,10-13,15H2,1H3
• InChIKey: YJDJWWNQFMODTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-cyclohexanecarbonyl-7-oxo-1,4-diazepan-1-yl)methyl]benzoate
• IUPAC传统名: methyl 3-[(4-cyclohexanecarbonyl-7-oxo-1,4-diazepan-1-yl)methyl]benzoate
• 别名: methyl 3-{[4-(cyclohexylcarbonyl)-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): 2.442396
• LogD (pH = 7.4): 2.4423966
• Log P: 2.4423966
• 摩尔折射率: 102.53 cm^3
• 极化性: 39.659153 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.29
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4