1-ethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 655115
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: C1(C(=O)NCc2ccc(SC)cc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1ccc(cc1)SC
• InChI: InChI=1S/C15H20N2O2S/c1-3-17-10-12(8-14(17)18)15(19)16-9-11-4-6-13(20-2)7-5-11/h4-7,12H,3,8-10H2,1-2H3,(H,16,19)
• InChIKey: NYHOBORLKNPKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-[4-(methylthio)benzyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 82.0795 cm^3
• 极化性: 31.630339 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.448051
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1489503
• LogD (pH = 7.4): 1.1489505
• Log P: 1.1489505

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.17