2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}acetamide

• ChemBase编号: 683214
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(sc(nc1C)C)CC(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H21N3O2S/c1-12-7-8-15-5-4-6-16(19(15)21-12)24-10-9-20-18(23)11-17-13(2)22-14(3)25-17/h4-8H,9-11H2,1-3H3,(H,20,23)
• InChIKey: XUOLNCFFSAKKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.274486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0006866
• LogD (pH = 7.4): 2.006396
• Log P: 2.006469
• 摩尔折射率: 97.1742 cm^3
• 极化性: 38.84171 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.47
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6