2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-ethyl-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 702213
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(Cc1c(F)cccc1)CC
• Canonical SMILES: CCN(C(=O)CN1CC(CC1=O)Cc1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C22H25FN2O2/c1-2-24(15-19-10-6-7-11-20(19)23)22(27)16-25-14-18(13-21(25)26)12-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3
• InChIKey: ORGDJYACWXOHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-ethyl-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-ethyl-N-[(2-fluorophenyl)methyl]acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-ethyl-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.43328
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.929788
• LogD (pH = 7.4): 2.929788
• Log P: 2.929788
• 摩尔折射率: 103.6 cm^3
• 极化性: 39.675266 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.71
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7