2-(2H-1,3-benzodioxol-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 123127
• 分子式: C12H9NO5S
• 平均质量: 279.26856
• 单一同位素质量: 279.02014339
• SMILES: c1(sc(nc1C)Oc1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H9NO5S/c1-6-10(11(14)15)19-12(13-6)18-7-2-3-8-9(4-7)17-5-16-8/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: XWMCYILKSZFGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-(benzo[d][1,3]dioxol-5-yloxy)-4-methylthiazole-5-carboxylic acid

登记号

• PubChem SID: 162217480
• PubChem CID: 38999848

理论计算性质

• Acid pKa: 3.063804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04290069
• LogD (pH = 7.4): -1.1053101
• Log P: 2.3612018
• 摩尔折射率: 64.3792 cm^3
• 极化性: 25.201752 Å^3
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true