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

• ChemBase编号: 580642
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)CCC1)CC(=O)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)CN1CCCC1=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H24N2O2S/c1-3-10-18(12-14-6-8-15(22-2)9-7-14)17(21)13-19-11-4-5-16(19)20/h6-9H,3-5,10-13H2,1-2H3
• InChIKey: DKEFIEUVBRBNJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.43211
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9944801
• LogD (pH = 7.4): 1.9944803
• Log P: 1.9944803
• 摩尔折射率: 91.4989 cm^3
• 极化性: 35.31114 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: 2.83
• LOG S: -3.96
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7