N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclohexanecarboxamide

• ChemBase编号: 439432
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)C1CCCCC1)CCN(C)C
• Canonical SMILES: CN(c1nc2c(cc1CN(C(=O)C1CCCCC1)CCN(C)C)cccc2C)C
• InChI: InChI=1S/C24H36N4O/c1-18-10-9-13-20-16-21(23(27(4)5)25-22(18)20)17-28(15-14-26(2)3)24(29)19-11-7-6-8-12-19/h9-10,13,16,19H,6-8,11-12,14-15,17H2,1-5H3
• InChIKey: GFNGRCIIHRVNSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclohexanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclohexanecarboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4530551
• LogD (pH = 7.4): 3.5418463
• Log P: 4.647261
• 摩尔折射率: 121.7978 cm^3
• 极化性: 47.672 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.21
• LOG S: -3.48
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5