2-(5-acetylthiophen-3-yl)-N-[1-(4-methanesulfonylphenyl)propyl]acetamide

• ChemBase编号: 737510
• 分子式: C18H21NO4S2
• 平均质量: 379.49364
• 单一同位素质量: 379.09120016
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)Cc2cc(sc2)C(=O)C)CC)cc1)C
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H21NO4S2/c1-4-16(14-5-7-15(8-6-14)25(3,22)23)19-18(21)10-13-9-17(12(2)20)24-11-13/h5-9,11,16H,4,10H2,1-3H3,(H,19,21)
• InChIKey: ZJUDOTSCHOJPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[1-(4-methanesulfonylphenyl)propyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[1-(4-methanesulfonylphenyl)propyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-{1-[4-(methylsulfonyl)phenyl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.347604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0021355
• LogD (pH = 7.4): 2.0021355
• Log P: 2.0021355
• 摩尔折射率: 98.9362 cm^3
• 极化性: 38.750103 Å^3
• 极化表面积: 80.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.44
• 极化表面积: 80.31 Å^2
• 可自由旋转的化学键: 7