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

• ChemBase编号: 334758
• 分子式: C23H24F4N2O4
• 平均质量: 468.4412728
• 单一同位素质量: 468.16722014
• SMILES: C(Oc1cc(CNC(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCc2cccc(c2)OC(F)(F)F)CCC(=O)N1)F
• InChI: InChI=1S/C23H24F4N2O4/c1-32-17-5-6-19(24)16(12-17)13-22(10-8-21(31)29-22)9-7-20(30)28-14-15-3-2-4-18(11-15)33-23(25,26)27/h2-6,11-12H,7-10,13-14H2,1H3,(H,28,30)(H,29,31)
• InChIKey: JAZCAPCPFKXCPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.014644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9780667
• LogD (pH = 7.4): 3.978066
• Log P: 3.978067
• 摩尔折射率: 107.8057 cm^3
• 极化性: 42.281616 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.84
• LOG S: -3.92
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8