N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-5-oxo-N-propylpyrrolidine-3-carboxamide

• ChemBase编号: 542720
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C1(C(=O)N(C2Cc3c(C2)cccc3)CCC)CN(C(=O)C1)CC
• Canonical SMILES: CCCN(C(=O)C1CC(=O)N(C1)CC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O2/c1-3-9-21(17-10-14-7-5-6-8-15(14)11-17)19(23)16-12-18(22)20(4-2)13-16/h5-8,16-17H,3-4,9-13H2,1-2H3
• InChIKey: XPICJAJHDWQPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-5-oxo-N-propylpyrrolidine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-5-oxo-N-propylpyrrolidine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-5-oxo-N-propyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.012056
• LogD (pH = 7.4): 2.0120564
• Log P: 2.0120564
• 摩尔折射率: 91.2247 cm^3
• 极化性: 35.22288 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.39
• LOG S: -3.53
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5