2-[4-(4-methanesulfonylphenyl)phenyl]-N-methylacetamide

• ChemBase编号: 463717
• 分子式: C16H17NO3S
• 平均质量: 303.37608
• 单一同位素质量: 303.09291441
• SMILES: S(=O)(=O)(c1ccc(c2ccc(CC(=O)NC)cc2)cc1)C
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H17NO3S/c1-17-16(18)11-12-3-5-13(6-4-12)14-7-9-15(10-8-14)21(2,19)20/h3-10H,11H2,1-2H3,(H,17,18)
• InChIKey: ITDZXIOGZIQBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methanesulfonylphenyl)phenyl]-N-methylacetamide
• IUPAC传统名: 2-[4-(4-methanesulfonylphenyl)phenyl]-N-methylacetamide
• 别名: N-methyl-2-[4'-(methylsulfonyl)biphenyl-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.789311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5152614
• LogD (pH = 7.4): 1.5152614
• Log P: 1.5152614
• 摩尔折射率: 83.2243 cm^3
• 极化性: 33.982765 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.81
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 4