4-(4-carbamoylphenyl)-5-ethylthiophene-2-carboxylic acid

• ChemBase编号: 568586
• 分子式: C14H13NO3S
• 平均质量: 275.32292
• 单一同位素质量: 275.06161428
• SMILES: c1(sc(c(c1)c1ccc(C(=O)N)cc1)CC)C(=O)O
• Canonical SMILES: CCc1sc(cc1c1ccc(cc1)C(=O)N)C(=O)O
• InChI: InChI=1S/C14H13NO3S/c1-2-11-10(7-12(19-11)14(17)18)8-3-5-9(6-4-8)13(15)16/h3-7H,2H2,1H3,(H2,15,16)(H,17,18)
• InChIKey: GXUIYQZDTGLQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-carbamoylphenyl)-5-ethylthiophene-2-carboxylic acid
• IUPAC传统名: 4-(4-carbamoylphenyl)-5-ethylthiophene-2-carboxylic acid
• 别名: 4-[4-(aminocarbonyl)phenyl]-5-ethylthiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3628783
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.008902
• LogD (pH = 7.4): -0.28001648
• Log P: 3.1320052
• 摩尔折射率: 73.999 cm^3
• 极化性: 28.712748 Å^3
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.7
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 4