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

• ChemBase编号: 496998
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)C(CC)CC)CCN(C)C
• Canonical SMILES: CCC(C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CCN(C)C)CC
• InChI: InChI=1S/C23H36N4O/c1-8-18(9-2)23(28)27(14-13-25(4)5)16-20-15-19-12-10-11-17(3)21(19)24-22(20)26(6)7/h10-12,15,18H,8-9,13-14,16H2,1-7H3
• InChIKey: UTPUZIHBSSZKEA-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]-2-ethylbutanamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-ethylbutanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-2-ethylbutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4722126
• LogD (pH = 7.4): 3.5610037
• Log P: 4.6664186
• 摩尔折射率: 118.999 cm^3
• 极化性: 46.56484 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.08
• LOG S: -2.86
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5