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

• ChemBase编号: 692108
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: C1(C(=O)N(Cc2ccc(SC)cc2)CC)CN(C(=O)C1)CC
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)CC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H24N2O2S/c1-4-18-12-14(10-16(18)20)17(21)19(5-2)11-13-6-8-15(22-3)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3
• InChIKey: NVZDFNKEMVLVCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7294344
• LogD (pH = 7.4): 1.7294344
• Log P: 1.7294344
• 摩尔折射率: 91.7248 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.07
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6