2-(dimethyl-1,3-thiazol-5-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 592020
• 分子式: C15H15F3N2O2S
• 平均质量: 344.3520096
• 单一同位素质量: 344.08063339
• SMILES: c1(sc(nc1C)C)CC(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H15F3N2O2S/c1-9-13(23-10(2)20-9)7-14(21)19-8-11-4-3-5-12(6-11)22-15(16,17)18/h3-6H,7-8H2,1-2H3,(H,19,21)
• InChIKey: KTDRNMDEXZXKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.462945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.227099
• LogD (pH = 7.4): 3.2289553
• Log P: 3.2289793
• 摩尔折射率: 75.7921 cm^3
• 极化性: 29.876356 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.95
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5