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

• ChemBase编号: 418802
• 分子式: C19H17FN2O3
• 平均质量: 340.3482832
• 单一同位素质量: 340.12232063
• SMILES: N1(C(=O)CC(NC(=O)C(=O)c2ccccc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C19H17FN2O3/c20-15-8-6-13(7-9-15)11-22-12-16(10-17(22)23)21-19(25)18(24)14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,21,25)
• InChIKey: CMTPALAJVYKJDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.599787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0180433
• LogD (pH = 7.4): 2.0180194
• Log P: 2.0180438
• 摩尔折射率: 89.9044 cm^3
• 极化性: 34.2392 Å^3
• 极化表面积: 66.48 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: 2.97
• LOG S: -3.38
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5