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

• ChemBase编号: 539266
• 分子式: C20H22ClN3O2S
• 平均质量: 403.92558
• 单一同位素质量: 403.11212564
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)c1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccs1)Cc1cc2ccc(cc2nc1N(C)C)Cl
• InChI: InChI=1S/C20H22ClN3O2S/c1-23(2)19-15(11-14-6-7-16(21)12-17(14)22-19)13-24(8-9-26-3)20(25)18-5-4-10-27-18/h4-7,10-12H,8-9,13H2,1-3H3
• InChIKey: TWRLWYOUVOVNOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2643795
• LogD (pH = 7.4): 4.324986
• Log P: 4.325818
• 摩尔折射率: 110.944 cm^3
• 极化性: 42.775135 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.58
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5