3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(trifluoromethoxy)phenyl]methyl}propanamide

• ChemBase编号: 344743
• 分子式: C22H22F4N2O3
• 平均质量: 438.4152928
• 单一同位素质量: 438.15665545
• SMILES: C(Oc1cc(CNC(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)OC(F)(F)F)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22F4N2O3/c23-17-6-4-15(5-7-17)13-21(11-9-20(30)28-21)10-8-19(29)27-14-16-2-1-3-18(12-16)31-22(24,25)26/h1-7,12H,8-11,13-14H2,(H,27,29)(H,28,30)
• InChIKey: JJEWFONMDRBBAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.135738
• LogD (pH = 7.4): 4.1357374
• Log P: 4.1357384
• 摩尔折射率: 101.3425 cm^3
• 极化性: 39.72184 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: 3.78
• LOG S: -4.09
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8