N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-N'-(4-fluorophenyl)ethanediamide

• ChemBase编号: 774441
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: N1(C(=O)CC(NC(=O)C(=O)Nc2ccc(F)cc2)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H20FN3O3/c22-15-5-7-16(8-6-15)23-20(27)21(28)24-17-11-19(26)25(12-17)18-9-13-3-1-2-4-14(13)10-18/h1-8,17-18H,9-12H2,(H,23,27)(H,24,28)
• InChIKey: XBNOCACODUCPLS-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]-N'-(4-fluorophenyl)ethanediamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-N'-(4-fluorophenyl)ethanediamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-N'-(4-fluorophenyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 11.151747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0864224
• LogD (pH = 7.4): 2.0863526
• Log P: 2.0864234
• 摩尔折射率: 102.0994 cm^3
• 极化性: 38.35268 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.45
• LOG S: -4.07
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4