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

• ChemBase编号: 778562
• 分子式: C24H27F3N2O3
• 平均质量: 448.4779896
• 单一同位素质量: 448.19737739
• SMILES: C(c1ccc(cc1)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NCCc2ccc(cc2)C(F)(F)F)CCC(=O)N1
• InChI: InChI=1S/C24H27F3N2O3/c1-32-20-8-4-18(5-9-20)16-23(14-11-22(31)29-23)13-10-21(30)28-15-12-17-2-6-19(7-3-17)24(25,26)27/h2-9H,10-16H2,1H3,(H,28,30)(H,29,31)
• InChIKey: HFSGEHCNGWWGRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5707629
• LogD (pH = 7.4): 3.5707629
• Log P: 3.570763
• 摩尔折射率: 115.2477 cm^3
• 极化性: 43.56936 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.44
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8