3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 398594
• 分子式: C23H24F4N2O3
• 平均质量: 452.4418728
• 单一同位素质量: 452.17230552
• SMILES: C(c1c(CNC(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)cccc1)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCc2ccccc2C(F)(F)F)CCC(=O)N1
• InChI: InChI=1S/C23H24F4N2O3/c1-32-17-7-6-15(19(24)12-17)13-22(11-9-21(31)29-22)10-8-20(30)28-14-16-4-2-3-5-18(16)23(25,26)27/h2-7,12H,8-11,13-14H2,1H3,(H,28,30)(H,29,31)
• InChIKey: MCOAJBJBYQWKEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.805278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4248037
• LogD (pH = 7.4): 3.4248023
• Log P: 3.4248037
• 摩尔折射率: 110.7091 cm^3
• 极化性: 41.51979 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -3.83
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7