N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 719567
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)c1sccc1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccs1)C1CC1)N(C)C
• InChI: InChI=1S/C21H23N3OS/c1-14-6-7-15-12-16(20(23(2)3)22-18(15)11-14)13-24(17-8-9-17)21(25)19-5-4-10-26-19/h4-7,10-12,17H,8-9,13H2,1-3H3
• InChIKey: PDSSYNAUXJWUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.178923
• LogD (pH = 7.4): 4.7326174
• Log P: 4.7477345
• 摩尔折射率: 107.3481 cm^3
• 极化性: 41.25408 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.99
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4