4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid

• ChemBase编号: 5257
• 分子式: C17H13FN2O3S
• 平均质量: 344.3601232
• 单一同位素质量: 344.06309151
• SMILES: c1(c2cc(c(cc2)F)C)nc(sc1)Nc1cc(c(cc1)C(=O)O)O
• Canonical SMILES: OC(=O)c1ccc(cc1O)Nc1scc(n1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)
• InChIKey: LKZZDHKJFDTYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
• IUPAC传统名: 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
• 别名: 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid

登记号

• PubChem SID: 99444087; 160968686
• PubChem CID: 695906

理论计算性质

JChem

• Acid pKa: 3.3858237
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2933438
• LogD (pH = 7.4): 2.0295413
• Log P: 5.177836
• 摩尔折射率: 88.4848 cm^3
• 极化性: 34.16183 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.69
• LOG S: -4.77
• 溶解度: 5.91e-03 g/l

详细说明

DrugBank - DB07616

Drug information: experimental