2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 482510
• 分子式: C22H20F4N2O3
• 平均质量: 436.3994128
• 单一同位素质量: 436.14100539
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1c(C(F)(F)F)cccc1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(Cc2ccccc2C(F)(F)F)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C22H20F4N2O3/c1-27(13-14-6-3-4-9-17(14)22(24,25)26)18(29)11-21(12-19(30)28(2)20(21)31)15-7-5-8-16(23)10-15/h3-10H,11-13H2,1-2H3
• InChIKey: XWRDDOXUAFYWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.634193
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.972769
• LogD (pH = 7.4): 2.972769
• Log P: 2.972769
• 摩尔折射率: 105.0333 cm^3
• 极化性: 39.11775 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -5.25
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5