2-methanesulfonamido-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase编号: 344980
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(NCC(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C16H23N3O5S/c1-24-14-5-3-12(4-6-14)7-8-19-11-13(9-16(19)21)18-15(20)10-17-25(2,22)23/h3-6,13,17H,7-11H2,1-2H3,(H,18,20)
• InChIKey: DEHKMZUJEWFBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC传统名: 2-methanesulfonamido-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-[(methylsulfonyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 10.149003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3177546
• LogD (pH = 7.4): -1.318431
• Log P: -1.3177459
• 摩尔折射率: 91.6987 cm^3
• 极化性: 36.51788 Å^3
• 极化表面积: 104.81 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: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.56
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7