2-(4-fluorophenyl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase编号: 572319
• 分子式: C19H18F2N2O2
• 平均质量: 344.3552264
• 单一同位素质量: 344.13363427
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1ccc(F)cc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NC1CN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H18F2N2O2/c20-15-6-4-13(5-7-15)9-18(24)22-17-10-19(25)23(12-17)11-14-2-1-3-16(21)8-14/h1-8,17H,9-12H2,(H,22,24)
• InChIKey: XLDKZRCTQRRBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.081177
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2812521
• LogD (pH = 7.4): 2.2812521
• Log P: 2.2812521
• 摩尔折射率: 89.2307 cm^3
• 极化性: 33.871796 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.22
• LOG S: -3.92
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5