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

• ChemBase编号: 641036
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)c1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1sccc1C)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C22H27N3O3S/c1-15-8-11-29-20(15)22(26)25(9-10-27-4)14-17-12-16-6-7-18(28-5)13-19(16)23-21(17)24(2)3/h6-8,11-13H,9-10,14H2,1-5H3
• InChIKey: MIQSZTKYOCJQOA-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)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-methylthiophene-2-carboxamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5218372
• LogD (pH = 7.4): 4.0630355
• Log P: 4.077523
• 摩尔折射率: 117.6436 cm^3
• 极化性: 45.17794 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: 4.52
• LOG S: -4.03
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5