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

• ChemBase编号: 123886
• 分子式: C11H8FNO3S
• 平均质量: 253.2495232
• 单一同位素质量: 253.02089234
• SMILES: c1(sc(nc1C)Oc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Oc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H8FNO3S/c1-6-9(10(14)15)17-11(13-6)16-8-4-2-7(12)3-5-8/h2-5H,1H3,(H,14,15)
• InChIKey: FUDYUDBCYRYGCD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218239
• PubChem CID: 49651906

理论计算性质

• Acid pKa: 3.0638554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47661522
• LogD (pH = 7.4): -0.5858347
• Log P: 2.8806703
• 摩尔折射率: 58.8287 cm^3
• 极化性: 22.40145 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