1-ethyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 380947
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: C1(C(=O)NCCSCc2c(C)cccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C17H24N2O2S/c1-3-19-11-15(10-16(19)20)17(21)18-8-9-22-12-14-7-5-4-6-13(14)2/h4-7,15H,3,8-12H2,1-2H3,(H,18,21)
• InChIKey: JHMCXWYNXMVCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-{2-[(2-methylbenzyl)thio]ethyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.842978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7227458
• LogD (pH = 7.4): 1.7227458
• Log P: 1.7227458
• 摩尔折射率: 91.5369 cm^3
• 极化性: 35.25677 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.32
• LOG S: -2.66
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7