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

• ChemBase编号: 477257
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1ccccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1Cc2c(C1)cccc2)COc1ccccc1
• InChI: InChI=1S/C21H22N2O3/c24-20(14-26-19-8-2-1-3-9-19)22-17-12-21(25)23(13-17)18-10-15-6-4-5-7-16(15)11-18/h1-9,17-18H,10-14H2,(H,22,24)
• InChIKey: HQIBOSAIPVZEGZ-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-phenoxyacetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-phenoxyacetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.809968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0667288
• LogD (pH = 7.4): 2.0667288
• Log P: 2.0667288
• 摩尔折射率: 97.7729 cm^3
• 极化性: 38.129047 Å^3
• 极化表面积: 58.64 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: 3.38
• LOG S: -3.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5