2-(5-acetylthiophen-3-yl)-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 445140
• 分子式: C16H17NO2S2
• 平均质量: 319.44168
• 单一同位素质量: 319.07007079
• SMILES: c1(scc(c1)CC(=O)NCc1cc(SC)ccc1)C(=O)C
• Canonical SMILES: CSc1cccc(c1)CNC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H17NO2S2/c1-11(18)15-7-13(10-21-15)8-16(19)17-9-12-4-3-5-14(6-12)20-2/h3-7,10H,8-9H2,1-2H3,(H,17,19)
• InChIKey: PEFXQSSVRJGUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[3-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.65046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8509467
• LogD (pH = 7.4): 2.8509467
• Log P: 2.8509467
• 摩尔折射率: 88.7487 cm^3
• 极化性: 33.937946 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.36
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5