N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase编号: 635829
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)c1sc(cc1)C)C1CC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C22H25N3OS/c1-14-5-7-16-12-17(21(24(3)4)23-19(16)11-14)13-25(18-8-9-18)22(26)20-10-6-15(2)27-20/h5-7,10-12,18H,8-9,13H2,1-4H3
• InChIKey: OXQXAQNNNPMWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.824784
• LogD (pH = 7.4): 5.378478
• Log P: 5.3935957
• 摩尔折射率: 112.4044 cm^3
• 极化性: 43.016537 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.56
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4