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

• ChemBase编号: 636248
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: N1(C(=O)CC(NC(=O)c2c(ccc(c2)C)O)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C20H19F3N2O3/c1-12-6-7-17(26)15(8-12)19(28)24-14-9-18(27)25(11-14)10-13-4-2-3-5-16(13)20(21,22)23/h2-8,14,26H,9-11H2,1H3,(H,24,28)
• InChIKey: ACGLRHRNOLCYOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.5446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7529984
• LogD (pH = 7.4): 3.723533
• Log P: 3.7533875
• 摩尔折射率: 97.7423 cm^3
• 极化性: 35.937504 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.18
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5