3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N,N-dimethylaniline

• ChemBase编号: 546393
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cc(N(C)C)ccc1
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1CCCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C20H31N3O/c1-21(2)19-11-6-8-17(16-19)20(24)23-13-7-12-22(14-15-23)18-9-4-3-5-10-18/h6,8,11,16,18H,3-5,7,9-10,12-15H2,1-2H3
• InChIKey: AMMLDNXOPIXPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N,N-dimethylaniline
• IUPAC传统名: 3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N,N-dimethylaniline
• 别名: 3-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18142256
• LogD (pH = 7.4): 1.3507894
• Log P: 3.0856318
• 摩尔折射率: 101.2881 cm^3
• 极化性: 38.315292 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.16
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3