5-[5-(dimethylcarbamoyl)furan-2-yl]thiophene-2-carboxylic acid

• ChemBase编号: 586474
• 分子式: C12H11NO4S
• 平均质量: 265.28504
• 单一同位素质量: 265.04087884
• SMILES: c1(oc(c2sc(cc2)C(=O)O)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C12H11NO4S/c1-13(2)11(14)8-4-3-7(17-8)9-5-6-10(18-9)12(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: NJPBRXYMPVPFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(dimethylcarbamoyl)furan-2-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[5-(dimethylcarbamoyl)furan-2-yl]thiophene-2-carboxylic acid
• 别名: 5-{5-[(dimethylamino)carbonyl]-2-furyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3186774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69923437
• LogD (pH = 7.4): -1.9561958
• Log P: 1.4658817
• 摩尔折射率: 66.2646 cm^3
• 极化性: 25.753393 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.52
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3