4-methyl-2-[(6-methylpyridin-3-yl)oxy]-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 123751
• 分子式: C11H10N2O3S
• 平均质量: 250.2737
• 单一同位素质量: 250.04121319
• SMILES: c1(sc(nc1C)Oc1cnc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cn1)Oc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H10N2O3S/c1-6-3-4-8(5-12-6)16-11-13-7(2)9(17-11)10(14)15/h3-5H,1-2H3,(H,14,15)
• InChIKey: HISAQPCJHALOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[(6-methylpyridin-3-yl)oxy]-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-[(6-methylpyridin-3-yl)oxy]-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-((6-methylpyridin-3-yl)oxy)thiazole-5-carboxylic acid

登记号

• PubChem SID: 162218104
• PubChem CID: 45492208

理论计算性质

• Acid pKa: 3.0579062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4223229
• LogD (pH = 7.4): -1.7107213
• Log P: 0.11339535
• 摩尔折射率: 61.0469 cm^3
• 极化性: 23.52789 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true