4-[(quinoxalin-2-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 840756
• 分子式: C20H17F3N4O
• 平均质量: 386.3703896
• 单一同位素质量: 386.13544584
• SMILES: N1(C(=O)CC(C1)Nc1nc2c(nc1)cccc2)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)Nc1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H17F3N4O/c21-20(22,23)15-6-2-1-5-13(15)11-27-12-14(9-19(27)28)25-18-10-24-16-7-3-4-8-17(16)26-18/h1-8,10,14H,9,11-12H2,(H,25,26)
• InChIKey: ZOLSMVONNMVYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(quinoxalin-2-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-(quinoxalin-2-ylamino)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-(quinoxalin-2-ylamino)-1-[2-(trifluoromethyl)benzyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.643463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2111657
• LogD (pH = 7.4): 3.2122693
• Log P: 3.2122834
• 摩尔折射率: 98.6448 cm^3
• 极化性: 37.44379 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.48
• LOG S: -4.13
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5