N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 637895
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)Cc1nc(sc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1csc(n1)C)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C22H28N4O3S/c1-15-23-18(14-30-15)11-21(27)26(8-9-28-4)13-17-10-16-6-7-19(29-5)12-20(16)24-22(17)25(2)3/h6-7,10,12,14H,8-9,11,13H2,1-5H3
• InChIKey: VTBYBFNWCOAMCN-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)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2419946
• LogD (pH = 7.4): 2.7845862
• Log P: 2.799094
• 摩尔折射率: 119.041 cm^3
• 极化性: 46.34679 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.72
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6