N-(4-{[4-(cyclohexylmethyl)-5-oxo-1,4-diazepan-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 730996
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCN(Cc2ccc(NC(=O)C)cc2)CC1)CC1CCCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(=O)N(CC1)CC1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-17(25)22-20-9-7-19(8-10-20)15-23-12-11-21(26)24(14-13-23)16-18-5-3-2-4-6-18/h7-10,18H,2-6,11-16H2,1H3,(H,22,25)
• InChIKey: ARLHDNKAWGJFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(cyclohexylmethyl)-5-oxo-1,4-diazepan-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(cyclohexylmethyl)-5-oxo-1,4-diazepan-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(cyclohexylmethyl)-5-oxo-1,4-diazepan-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4424554
• LogD (pH = 7.4): 2.086698
• Log P: 2.450517
• 摩尔折射率: 105.6393 cm^3
• 极化性: 40.42128 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -2.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5