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

• ChemBase编号: 252618
• 分子式: C11H15NO3S
• 平均质量: 241.3067
• 单一同位素质量: 241.07726435
• SMILES: c1(sc(c(c1)C)C(=O)O)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H15NO3S/c1-6-5-7(16-8(6)9(13)14)12-10(15)11(2,3)4/h5H,1-4H3,(H,12,15)(H,13,14)
• InChIKey: QLYPBEHDVISVBV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08444435
• PubChem SID: 164308528
• PubChem CID: 16227332

理论计算性质

• Acid pKa: 3.1727302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9575065
• LogD (pH = 7.4): -0.18981336
• Log P: 3.2603743
• 摩尔折射率: 62.9706 cm^3
• 极化性: 23.57543 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.429

产品相关信息

• 纯度: 95%