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

• ChemBase编号: 731113
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1c(C)cccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1ccccc1C)NC1CN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O2/c1-14-5-2-3-7-16(14)10-19(24)22-18-11-20(25)23(13-18)12-15-6-4-8-17(21)9-15/h2-9,18H,10-13H2,1H3,(H,22,24)
• InChIKey: RAESQBFDAQDPBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.872222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6519716
• LogD (pH = 7.4): 2.6519716
• Log P: 2.6519716
• 摩尔折射率: 94.0555 cm^3
• 极化性: 35.920483 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: 3.53
• LOG S: -3.9
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5