N-(4-acetylphenyl)-4-ethyl-5-methylthiophene-3-carboxamide

• ChemBase编号: 27435
• 分子式: C16H17NO2S
• 平均质量: 287.37668
• 单一同位素质量: 287.09799979
• SMILES: c1(C(=O)Nc2ccc(C(=O)C)cc2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H17NO2S/c1-4-14-11(3)20-9-15(14)16(19)17-13-7-5-12(6-8-13)10(2)18/h5-9H,4H2,1-3H3,(H,17,19)
• InChIKey: SUKWXOCKHYWPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetylphenyl)-4-ethyl-5-methylthiophene-3-carboxamide
• IUPAC传统名: N-(4-acetylphenyl)-4-ethyl-5-methylthiophene-3-carboxamide
• 别名: N-(4-Acetylphenyl)-4-ethyl-5-methylthiophene-3-carboxamide

登记号

• MDL号: MFCD03419974
• PubChem SID: 160990742
• PubChem CID: 17349642

理论计算性质

• Acid pKa: 10.960449
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0070696
• LogD (pH = 7.4): 4.0069575
• Log P: 4.007071
• 摩尔折射率: 83.7986 cm^3
• 极化性: 30.697344 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 4
• 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