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

• ChemBase编号: 624034
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)CCC(=O)N(C)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCC(=O)N(C)C)Cc1cc2cccc(c2nc1N(C)C)C)C
• InChI: InChI=1S/C23H35N5O2/c1-17-9-8-10-18-15-19(23(27(6)7)24-22(17)18)16-28(14-13-25(2)3)21(30)12-11-20(29)26(4)5/h8-10,15H,11-14,16H2,1-7H3
• InChIKey: HJQJDMIXCSSVIX-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]-N,N-dimethylbutanediamide
• IUPAC传统名: N'-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N'-[2-(dimethylamino)ethyl]-N,N-dimethylsuccinamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N',N'-dimethylsuccinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1951808
• LogD (pH = 7.4): 0.8936098
• Log P: 1.9990312
• 摩尔折射率: 123.1045 cm^3
• 极化性: 47.72915 Å^3
• 极化表面积: 59.99 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.0
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 7