2-methanesulfonyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 571586
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: N1(C(=O)CC(C1)NC(=O)CS(=O)(=O)C)c1ccc(cc1)C
• Canonical SMILES: O=C(CS(=O)(=O)C)NC1CC(=O)N(C1)c1ccc(cc1)C
• InChI: InChI=1S/C14H18N2O4S/c1-10-3-5-12(6-4-10)16-8-11(7-14(16)18)15-13(17)9-21(2,19)20/h3-6,11H,7-9H2,1-2H3,(H,15,17)
• InChIKey: CGAYXMFJRDWLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-methanesulfonyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-2-(methylsulfonyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.595335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5350079
• LogD (pH = 7.4): -0.56147265
• Log P: -0.5346598
• 摩尔折射率: 78.0071 cm^3
• 极化性: 30.899374 Å^3
• 极化表面积: 83.55 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: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -3.39
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 4