3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[2-(thiophen-2-yl)ethyl]propanamide

• ChemBase编号: 368729
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N1C(=O)CCC1(CCC(=O)NCCc1sccc1)CC
• Canonical SMILES: CCC1(CCC(=O)NCCc2cccs2)CCC(=O)N1
• InChI: InChI=1S/C15H22N2O2S/c1-2-15(9-6-14(19)17-15)8-5-13(18)16-10-7-12-4-3-11-20-12/h3-4,11H,2,5-10H2,1H3,(H,16,18)(H,17,19)
• InChIKey: GRXAIPASSGSWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[2-(thiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[2-(thiophen-2-yl)ethyl]propanamide
• 别名: 3-(2-ethyl-5-oxo-2-pyrrolidinyl)-N-[2-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.234893
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.629663
• LogD (pH = 7.4): 1.6296632
• Log P: 1.6296632
• 摩尔折射率: 79.7161 cm^3
• 极化性: 30.943579 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 1.35
• LOG S: -1.98
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6