N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-oxo-2-phenylacetamide

• ChemBase编号: 620694
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: N1(C(=O)CC(NC(=O)C(=O)c2ccccc2)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c24-19-12-17(22-21(26)20(25)14-6-2-1-3-7-14)13-23(19)18-10-15-8-4-5-9-16(15)11-18/h1-9,17-18H,10-13H2,(H,22,26)
• InChIKey: LWKNXMHPGBZJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-oxo-2-phenylacetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-oxo-2-phenylacetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-2-oxo-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.338554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2636585
• LogD (pH = 7.4): 2.263654
• Log P: 2.2636585
• 摩尔折射率: 97.4228 cm^3
• 极化性: 37.50011 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.16
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4