methyl 4-[(4-cyclohexyl-6-hydroxy-3-oxo-1,4-diazepan-1-yl)methyl]benzoate

• ChemBase编号: 355420
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CN(CC(C1)O)Cc1ccc(C(=O)OC)cc1)C1CCCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CC(O)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C20H28N2O4/c1-26-20(25)16-9-7-15(8-10-16)11-21-12-18(23)13-22(19(24)14-21)17-5-3-2-4-6-17/h7-10,17-18,23H,2-6,11-14H2,1H3
• InChIKey: HQEUOCLTUJHCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-cyclohexyl-6-hydroxy-3-oxo-1,4-diazepan-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-cyclohexyl-6-hydroxy-3-oxo-1,4-diazepan-1-yl)methyl]benzoate
• 别名: methyl 4-[(4-cyclohexyl-6-hydroxy-3-oxo-1,4-diazepan-1-yl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.495263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94407415
• LogD (pH = 7.4): 1.9759753
• Log P: 2.033923
• 摩尔折射率: 99.3339 cm^3
• 极化性: 38.749397 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -2.31
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4