2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 689738
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCc1cscc1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCc1cscc1
• InChI: InChI=1S/C17H18N2O2S/c20-16(18-9-13-6-7-22-12-13)11-19-10-15(8-17(19)21)14-4-2-1-3-5-14/h1-7,12,15H,8-11H2,(H,18,20)
• InChIKey: MDNHFGKEONRQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.203238
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5424753
• LogD (pH = 7.4): 1.5424753
• Log P: 1.5424753
• 摩尔折射率: 86.2431 cm^3
• 极化性: 33.154728 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.75
• LOG S: -2.99
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5