ethyl 4,5-dimethyl-2-(3-oxobutanamido)thiophene-3-carboxylate

• ChemBase编号: 231610
• 分子式: C13H17NO4S
• 平均质量: 283.34338
• 单一同位素质量: 283.08782903
• SMILES: c1(c(c(c(s1)C)C)C(=O)OCC)NC(=O)CC(=O)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CC(=O)C)sc(c1C)C
• InChI: InChI=1S/C13H17NO4S/c1-5-18-13(17)11-8(3)9(4)19-12(11)14-10(16)6-7(2)15/h5-6H2,1-4H3,(H,14,16)
• InChIKey: VMLXFFJAPVLLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4,5-dimethyl-2-(3-oxobutanamido)thiophene-3-carboxylate
• IUPAC传统名: ethyl 4,5-dimethyl-2-(3-oxobutanamido)thiophene-3-carboxylate
• 别名: 4,5-Dimethyl-2-(3-oxo-butyrylamino)-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD02328865
• PubChem SID: 164287520
• PubChem CID: 703732

理论计算性质

• Acid pKa: 9.721049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5487895
• LogD (pH = 7.4): 3.5467827
• Log P: 3.5488153
• 摩尔折射率: 73.9533 cm^3
• 极化性: 27.522125 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.451

产品相关信息

• 纯度: 95%