2-(5-acetylthiophen-3-yl)-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 483405
• 分子式: C16H17NO2S
• 平均质量: 287.37668
• 单一同位素质量: 287.09799979
• SMILES: c1(scc(c1)CC(=O)NCc1ccc(cc1)C)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1ccc(cc1)C
• InChI: InChI=1S/C16H17NO2S/c1-11-3-5-13(6-4-11)9-17-16(19)8-14-7-15(12(2)18)20-10-14/h3-7,10H,8-9H2,1-2H3,(H,17,19)
• InChIKey: KPBHAWCPOZGSBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(4-methylphenyl)methyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(4-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.720453
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.736151
• LogD (pH = 7.4): 2.736151
• Log P: 2.736151
• 摩尔折射率: 81.031 cm^3
• 极化性: 30.817062 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.11
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5