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

• ChemBase编号: 478629
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: C1(C(=O)N(Cc2cc(SC)ccc2)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(Cc1cccc(c1)SC)C
• InChI: InChI=1S/C16H22N2O2S/c1-4-18-11-13(9-15(18)19)16(20)17(2)10-12-6-5-7-14(8-12)21-3/h5-8,13H,4,9-11H2,1-3H3
• InChIKey: JUTCPHYDPGVHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-methyl-N-[3-(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): 1.3726264
• LogD (pH = 7.4): 1.3726264
• Log P: 1.3726264
• 摩尔折射率: 86.9762 cm^3
• 极化性: 33.470566 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.52
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5