ethyl 2-acetamido-5-[(1E)-1-(hydroxyimino)ethyl]-4-phenylthiophene-3-carboxylate

• ChemBase编号: 58093
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: c1(c(NC(=O)C)sc(c1c1ccccc1)/C(=N/O)/C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C)sc(c1c1ccccc1)/C(=N/O)/C
• InChI: InChI=1S/C17H18N2O4S/c1-4-23-17(21)14-13(12-8-6-5-7-9-12)15(10(2)19-22)24-16(14)18-11(3)20/h5-9,22H,4H2,1-3H3,(H,18,20)/b19-10+
• InChIKey: IHTFNFQGKDTXIC-VXLYETTFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-acetamido-5-[(1E)-1-(hydroxyimino)ethyl]-4-phenylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-acetamido-5-[(1E)-1-(hydroxyimino)ethyl]-4-phenylthiophene-3-carboxylate
• 别名: Ethyl 2-(acetylamino)-5-[(1E)-N-hydroxyethanimido-yl]-4-phenylthiophene-3-carboxylate

登记号

• MDL号: MFCD01036769
• PubChem SID: 162062856
• PubChem CID: 9593091

理论计算性质

• Acid pKa: 8.758072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5142176
• LogD (pH = 7.4): 3.4959319
• Log P: 3.514471
• 摩尔折射率: 93.1054 cm^3
• 极化性: 36.20731 Å^3
• 极化表面积: 87.99 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