N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 544390
• 分子式: C14H12F4N2OS
• 平均质量: 332.3164928
• 单一同位素质量: 332.06064689
• SMILES: c1(nc(sc1C)C)C(=O)NCc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: Cc1sc(c(n1)C(=O)NCc1cccc(c1F)C(F)(F)F)C
• InChI: InChI=1S/C14H12F4N2OS/c1-7-12(20-8(2)22-7)13(21)19-6-9-4-3-5-10(11(9)15)14(16,17)18/h3-5H,6H2,1-2H3,(H,19,21)
• InChIKey: QAHIZZRYWHJCHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-fluoro-3-(trifluoromethyl)benzyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.02851
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6061397
• LogD (pH = 7.4): 3.6061542
• Log P: 3.6061544
• 摩尔折射率: 75.1692 cm^3
• 极化性: 26.969048 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.13
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4