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

• ChemBase编号: 634023
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1c(ccc(c1)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(Cc1cc(C)ccc1C)NC1CN(C(=O)C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O2/c1-15-7-8-16(2)19(9-15)12-22(26)24-20-13-23(27)25(14-20)21-10-17-5-3-4-6-18(17)11-21/h3-9,20-21H,10-14H2,1-2H3,(H,24,26)
• InChIKey: ULXSQRSPOLBUTI-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-(2,5-dimethylphenyl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(2,5-dimethylphenyl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(2,5-dimethylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.66854
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.411008
• LogD (pH = 7.4): 3.411008
• Log P: 3.411008
• 摩尔折射率: 106.6151 cm^3
• 极化性: 40.982895 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.41
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4