2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carboxylic acid

• ChemBase编号: 312010
• 分子式: C11H15NO3S
• 平均质量: 241.3067
• 单一同位素质量: 241.07726435
• SMILES: c1(c(cc(s1)C)C(=O)O)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1cc(c(s1)NC(=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H15NO3S/c1-6-5-7(9(13)14)8(16-6)12-10(15)11(2,3)4/h5H,1-4H3,(H,12,15)(H,13,14)
• InChIKey: QGGGLFAQLJKYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carboxylic acid
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carboxylic acid
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-5-methyl-3-thiophenecarboxylic acid

登记号

• CAS号: 634593-20-7
• MDL号: MFCD03725810

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.175491
• LogD (pH = 7.4): 0.63272035
• Log P: 3.9103742
• 摩尔折射率: 63.2016 cm^3
• 极化性: 23.575064 Å^3
• 极化表面积: 66.4 Å^2