N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]furan-3-carboxamide

• ChemBase编号: 334811
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(C(=O)CC(NC(=O)c2cocc2)C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1cocc1
• InChI: InChI=1S/C17H18N2O3/c20-16-10-15(18-17(21)14-7-9-22-12-14)11-19(16)8-6-13-4-2-1-3-5-13/h1-5,7,9,12,15H,6,8,10-11H2,(H,18,21)
• InChIKey: OMSSEOZDLAQUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]furan-3-carboxamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]furan-3-carboxamide
• 别名: N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.129519
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4445896
• LogD (pH = 7.4): 1.4445896
• Log P: 1.4445897
• 摩尔折射率: 82.0149 cm^3
• 极化性: 31.166851 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.77
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5