2-(2,2-dimethylpropanamido)-4,5-dimethylthiophene-3-carboxylic acid

• ChemBase编号: 248876
• 分子式: C12H17NO3S
• 平均质量: 255.33328
• 单一同位素质量: 255.09291441
• SMILES: c1(c(c(c(s1)C)C)C(=O)O)NC(=O)C(C)(C)C
• Canonical SMILES: OC(=O)c1c(sc(c1C)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H17NO3S/c1-6-7(2)17-9(8(6)10(14)15)13-11(16)12(3,4)5/h1-5H3,(H,13,16)(H,14,15)
• InChIKey: OCMAKLGELUOABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-4,5-dimethylthiophene-3-carboxylic acid
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-4,5-dimethylthiophene-3-carboxylic acid
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid

登记号

• MDL号: MFCD01958326
• PubChem SID: 164304786
• PubChem CID: 759992

理论计算性质

• Acid pKa: 3.5498602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4801037
• LogD (pH = 7.4): 1.063847
• Log P: 4.4237957
• 摩尔折射率: 68.2428 cm^3
• 极化性: 25.322077 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): 3.508

产品相关信息

• 纯度: 95%