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

• ChemBase编号: 584778
• 分子式: C16H21ClN2O2S
• 平均质量: 340.86814
• 单一同位素质量: 340.1012266
• SMILES: C1(C(=O)NCCSCc2cc(Cl)ccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN2O2S/c1-2-19-10-13(9-15(19)20)16(21)18-6-7-22-11-12-4-3-5-14(17)8-12/h3-5,8,13H,2,6-7,9-11H2,1H3,(H,18,21)
• InChIKey: DURSUFOYCUCQIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955193
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.813369
• LogD (pH = 7.4): 1.8133692
• Log P: 1.8133692
• 摩尔折射率: 91.3005 cm^3
• 极化性: 35.375633 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: 1.46
• LOG S: -2.93
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7