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

• ChemBase编号: 434214
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: N1C(=O)CCC1(CCC(=O)NCc1cscc1)CC
• Canonical SMILES: CCC1(CCC(=O)NCc2cscc2)CCC(=O)N1
• InChI: InChI=1S/C14H20N2O2S/c1-2-14(7-4-13(18)16-14)6-3-12(17)15-9-11-5-8-19-10-11/h5,8,10H,2-4,6-7,9H2,1H3,(H,15,17)(H,16,18)
• InChIKey: QWAUDHQLVFDGGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273051
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2085625
• LogD (pH = 7.4): 1.2085626
• Log P: 1.2085626
• 摩尔折射率: 75.0666 cm^3
• 极化性: 29.10573 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 1.22
• LOG S: -1.51
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5