2-(dimethyl-1,3-thiazol-5-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 662044
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(CC(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)sc(nc1C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)Cc1sc(nc1C)C)C
• InChI: InChI=1S/C19H21N3O2S/c1-12-17(25-13(2)21-12)10-18(23)22(3)11-14-7-8-16(24-4)19-15(14)6-5-9-20-19/h5-9H,10-11H2,1-4H3
• InChIKey: IHQPZZHQAUDXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 极化性: 38.91659 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0192118
• LogD (pH = 7.4): 2.021498
• Log P: 2.0215273
• 摩尔折射率: 98.003 cm^3

Provided by Chembridge

• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.28