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

• ChemBase编号: 684438
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)c1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccs1)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C21H25N3O3S/c1-23(2)20-16(12-15-7-8-17(27-4)13-18(15)22-20)14-24(9-10-26-3)21(25)19-6-5-11-28-19/h5-8,11-13H,9-10,14H2,1-4H3
• InChIKey: HYUHTCYVSCWNCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.008416
• LogD (pH = 7.4): 3.5496142
• Log P: 3.564102
• 摩尔折射率: 112.6024 cm^3
• 极化性: 43.42089 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.59
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5