4-methyl-2-(2,3,4-trifluorophenoxy)-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 123888
• 分子式: C11H6F3NO3S
• 平均质量: 289.2304496
• 单一同位素质量: 289.00204872
• SMILES: c1(sc(nc1C)Oc1c(c(c(cc1)F)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Oc1ccc(c(c1F)F)F
• InChI: InChI=1S/C11H6F3NO3S/c1-4-9(10(16)17)19-11(15-4)18-6-3-2-5(12)7(13)8(6)14/h2-3H,1H3,(H,16,17)
• InChIKey: WKUUOEMSZQLMTC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218241
• PubChem CID: 49651908

理论计算性质

• Acid pKa: 3.0627408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7609929
• LogD (pH = 7.4): -0.30058092
• Log P: 3.166074
• 摩尔折射率: 59.2615 cm^3
• 极化性: 22.11651 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true