2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 708412
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CN1CC(CC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C22H26N2O2S/c1-23(14-18-9-6-10-20(12-18)27-2)22(26)16-24-15-19(13-21(24)25)11-17-7-4-3-5-8-17/h3-10,12,19H,11,13-16H2,1-2H3
• InChIKey: CJLRLQULGHBJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[3-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.465494
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0584953
• LogD (pH = 7.4): 3.0584953
• Log P: 3.0584953
• 摩尔折射率: 111.3939 cm^3
• 极化性: 43.068817 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: 3.21
• LOG S: -4.73
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7