N-[5-(2-methanesulfonylacetamido)-2-methylphenyl]-4-methylbenzamide

• ChemBase编号: 329002
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S(=O)(=O)(CC(=O)Nc1cc(NC(=O)c2ccc(cc2)C)c(cc1)C)C
• Canonical SMILES: O=C(CS(=O)(=O)C)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H20N2O4S/c1-12-4-7-14(8-5-12)18(22)20-16-10-15(9-6-13(16)2)19-17(21)11-25(3,23)24/h4-10H,11H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: SPYMSMVULOFRKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-methanesulfonylacetamido)-2-methylphenyl]-4-methylbenzamide
• IUPAC传统名: N-[5-(2-methanesulfonylacetamido)-2-methylphenyl]-4-methylbenzamide
• 别名: 4-methyl-N-(2-methyl-5-{[(methylsulfonyl)acetyl]amino}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.161198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1865141
• LogD (pH = 7.4): 2.179157
• Log P: 2.1866088
• 摩尔折射率: 100.2618 cm^3
• 极化性: 37.379925 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -3.55
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5