N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 517252
• 分子式: C12H9F3N2OS
• 平均质量: 286.2728696
• 单一同位素质量: 286.03876858
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2OS/c1-16-10(18)9-6-19-11(17-9)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,16,18)
• InChIKey: ZYPYBWKCDPYBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.72
• 极化表面积: 41.99 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.7371
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9948237
• LogD (pH = 7.4): 2.994824
• Log P: 2.994824
• 摩尔折射率: 75.9448 cm^3
• 极化性: 24.26709 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3