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

• ChemBase编号: 685429
• 分子式: C14H15NO4S
• 平均质量: 293.3382
• 单一同位素质量: 293.07217897
• SMILES: c1(oc(c2sc(cc2)C(=O)O)cc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(o1)c1ccc(s1)C(=O)O)CC
• InChI: InChI=1S/C14H15NO4S/c1-3-15(4-2)13(16)10-6-5-9(19-10)11-7-8-12(20-11)14(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)
• InChIKey: CJKJOENKUWDPKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3186724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0143766515
• LogD (pH = 7.4): -1.2425811
• Log P: 2.1794977
• 摩尔折射率: 75.7618 cm^3
• 极化性: 29.41372 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.95
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5