N'-(3,5-dimethylphenyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanediamide

• ChemBase编号: 431246
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CC(=O)Nc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C23H25N3O3/c1-15-10-16(2)12-18(11-15)25-21(27)13-22(28)26(3)14-17-7-8-20(29-4)23-19(17)6-5-9-24-23/h5-12H,13-14H2,1-4H3,(H,25,27)
• InChIKey: SLMILQHYKHTKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanediamide
• 别名: N'-(3,5-dimethylphenyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylmalonamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.52
• LOG S: -5.06
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 3.494458
• LogD (pH = 7.4): 3.494887
• Log P: 3.4948936
• 摩尔折射率: 113.9602 cm^3
• 极化性: 44.203228 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.115473
• 质子受体: 4
• 质子供体: 1