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

• ChemBase编号: 326128
• 分子式: C23H24F4N2O3
• 平均质量: 452.4418728
• 单一同位素质量: 452.17230552
• SMILES: C(c1cc(c(cc1)F)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(OC)ccc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NCc2cc(ccc2F)C(F)(F)F)CCC(=O)N1
• InChI: InChI=1S/C23H24F4N2O3/c1-32-18-4-2-3-15(11-18)13-22(10-8-21(31)29-22)9-7-20(30)28-14-16-12-17(23(25,26)27)5-6-19(16)24/h2-6,11-12H,7-10,13-14H2,1H3,(H,28,30)(H,29,31)
• InChIKey: MQVGADIGRWEUCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.083627
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4248037
• LogD (pH = 7.4): 3.424803
• Log P: 3.4248037
• 摩尔折射率: 110.7091 cm^3
• 极化性: 41.519592 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: 3.56
• LOG S: -4.23
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7