5-[(2-methoxyethyl)(propyl)carbamoyl]thiophene-2-carboxylic acid

• ChemBase编号: 729616
• 分子式: C12H17NO4S
• 平均质量: 271.33268
• 单一同位素质量: 271.08782903
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N(CCOC)CCC
• Canonical SMILES: COCCN(C(=O)c1ccc(s1)C(=O)O)CCC
• InChI: InChI=1S/C12H17NO4S/c1-3-6-13(7-8-17-2)11(14)9-4-5-10(18-9)12(15)16/h4-5H,3,6-8H2,1-2H3,(H,15,16)
• InChIKey: KYCDPEIFROCZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methoxyethyl)(propyl)carbamoyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[(2-methoxyethyl)(propyl)carbamoyl]thiophene-2-carboxylic acid
• 别名: 5-{[(2-methoxyethyl)(propyl)amino]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2930427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3829599
• LogD (pH = 7.4): -1.6210685
• Log P: 1.8064967
• 摩尔折射率: 69.1761 cm^3
• 极化性: 26.038046 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.7
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7