ethyl 2-(3-oxobutanamido)-4-phenylthiophene-3-carboxylate

• ChemBase编号: 231503
• 分子式: C17H17NO4S
• 平均质量: 331.38618
• 单一同位素质量: 331.08782903
• SMILES: c1(c(scc1c1ccccc1)NC(=O)CC(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccccc1)NC(=O)CC(=O)C
• InChI: InChI=1S/C17H17NO4S/c1-3-22-17(21)15-13(12-7-5-4-6-8-12)10-23-16(15)18-14(20)9-11(2)19/h4-8,10H,3,9H2,1-2H3,(H,18,20)
• InChIKey: BQCMUTDTRYPLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-oxobutanamido)-4-phenylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(3-oxobutanamido)-4-phenylthiophene-3-carboxylate
• 别名: 2-(3-Oxo-butyrylamino)-4-phenyl-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD03986431
• PubChem SID: 164287413
• PubChem CID: 2490472

理论计算性质

• Acid pKa: 9.481935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0367136
• LogD (pH = 7.4): 4.033225
• Log P: 4.0367584
• 摩尔折射率: 88.992 cm^3
• 极化性: 34.85624 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.391

产品相关信息

• 纯度: 95%