N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 838781
• 分子式: C14H12F4N2OS
• 平均质量: 332.3164928
• 单一同位素质量: 332.06064689
• SMILES: c1(C(F)(F)F)c(c(CNC(=O)Cc2nc(sc2)C)ccc1)F
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C14H12F4N2OS/c1-8-20-10(7-22-8)5-12(21)19-6-9-3-2-4-11(13(9)15)14(16,17)18/h2-4,7H,5-6H2,1H3,(H,19,21)
• InChIKey: UNNOABQCPFDVKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.716558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.939101
• LogD (pH = 7.4): 2.94044
• Log P: 2.940459
• 摩尔折射率: 74.1643 cm^3
• 极化性: 27.216103 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.24
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5