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

• ChemBase编号: 747306
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1c(ccc(c1)C)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cc(C)ccc1C)NC1CN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H23FN2O2/c1-14-6-7-15(2)17(8-14)10-20(25)23-19-11-21(26)24(13-19)12-16-4-3-5-18(22)9-16/h3-9,19H,10-13H2,1-2H3,(H,23,25)
• InChIKey: VZBXDWOFZOXYGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.94391
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.165393
• LogD (pH = 7.4): 3.165393
• Log P: 3.165393
• 摩尔折射率: 99.0967 cm^3
• 极化性: 37.682186 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: 2.44
• LOG S: -3.87
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5