N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-phenoxyacetamide

• ChemBase编号: 585033
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1ccccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F)COc1ccccc1
• InChI: InChI=1S/C20H19F3N2O3/c21-20(22,23)17-9-5-4-6-14(17)11-25-12-15(10-19(25)27)24-18(26)13-28-16-7-2-1-3-8-16/h1-9,15H,10-13H2,(H,24,26)
• InChIKey: IJSQBTDUDAKDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-phenoxyacetamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-phenoxyacetamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.259861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5562606
• LogD (pH = 7.4): 2.5562553
• Log P: 2.5562606
• 摩尔折射率: 96.0118 cm^3
• 极化性: 36.277145 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -3.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6