4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 122787
• 分子式: C12H8F3NO3S
• 平均质量: 303.2570296
• 单一同位素质量: 303.01769878
• SMILES: c1(sc(nc1C)c1ccc(OC(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H8F3NO3S/c1-6-9(11(17)18)20-10(16-6)7-2-4-8(5-3-7)19-12(13,14)15/h2-5H,1H3,(H,17,18)
• InChIKey: NVTYOXYHOQDJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-(4-(trifluoromethoxy)phenyl)thiazole-5-carboxylic acid

登记号

• PubChem SID: 162217140
• PubChem CID: 10685825

理论计算性质

• Acid pKa: 3.0787437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6138434
• LogD (pH = 7.4): 0.54407865
• Log P: 4.009313
• 摩尔折射率: 71.0701 cm^3
• 极化性: 24.533346 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true