ethyl 5-acetyl-2-acetamido-4-phenylthiophene-3-carboxylate

• ChemBase编号: 58092
• 分子式: C17H17NO4S
• 平均质量: 331.38618
• 单一同位素质量: 331.08782903
• SMILES: c1(c(NC(=O)C)sc(c1c1ccccc1)C(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C)sc(c1c1ccccc1)C(=O)C
• InChI: InChI=1S/C17H17NO4S/c1-4-22-17(21)14-13(12-8-6-5-7-9-12)15(10(2)19)23-16(14)18-11(3)20/h5-9H,4H2,1-3H3,(H,18,20)
• InChIKey: XODYUEQCPTUAHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-acetyl-2-acetamido-4-phenylthiophene-3-carboxylate
• IUPAC传统名: ethyl 5-acetyl-2-acetamido-4-phenylthiophene-3-carboxylate
• 别名: Ethyl 5-acetyl-2-(acetylamino)-4-phenylthiophene-3-carboxylate

登记号

• MDL号: MFCD00300780
• PubChem SID: 162062855
• PubChem CID: 833795

理论计算性质

• Acid pKa: 10.063614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.50498
• LogD (pH = 7.4): 3.504097
• Log P: 3.5049913
• 摩尔折射率: 89.2837 cm^3
• 极化性: 34.85545 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false