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

• ChemBase编号: 318339
• 分子式: C22H22ClF3N2O2
• 平均质量: 438.8704896
• 单一同位素质量: 438.13219029
• SMILES: C(c1ccc(CNC(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)cc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccc(cc1)C(F)(F)F)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClF3N2O2/c23-18-7-3-15(4-8-18)13-21(12-10-20(30)28-21)11-9-19(29)27-14-16-1-5-17(6-2-16)22(24,25)26/h1-8H,9-14H2,(H,27,29)(H,28,30)
• InChIKey: JYKURLXGCPSSQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.25013
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0438175
• LogD (pH = 7.4): 4.043817
• Log P: 4.043818
• 摩尔折射率: 108.8343 cm^3
• 极化性: 41.12606 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.21
• LOG S: -4.79
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7