N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(phenylsulfanyl)ethyl]acetamide

• ChemBase编号: 521523
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(CCSc1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1CC(CC1=O)c1ccccc1)CCSc1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-22(12-13-26-19-10-6-3-7-11-19)21(25)16-23-15-18(14-20(23)24)17-8-4-2-5-9-17/h2-11,18H,12-16H2,1H3
• InChIKey: IDXSCSSZIXTRTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(phenylsulfanyl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(phenylsulfanyl)ethyl]acetamide
• 别名: N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(phenylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.503923
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.431489
• LogD (pH = 7.4): 2.431489
• Log P: 2.431489
• 摩尔折射率: 106.4725 cm^3
• 极化性: 41.23025 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7