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

• ChemBase编号: 124467
• 分子式: C13H13NO5S
• 平均质量: 295.31102
• 单一同位素质量: 295.05144352
• SMILES: c1(sc(nc1C)Oc1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1c(cccc1OC)Oc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H13NO5S/c1-7-11(12(15)16)20-13(14-7)19-9-6-4-5-8(17-2)10(9)18-3/h4-6H,1-3H3,(H,15,16)
• InChIKey: PECNUJZOMFOHAF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218820
• PubChem CID: 51044125

理论计算性质

• Acid pKa: 3.0628912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.017683046
• LogD (pH = 7.4): -1.044009
• Log P: 2.4226258
• 摩尔折射率: 71.5387 cm^3
• 极化性: 27.729553 Å^3
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true