4-({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amino)-1-phenylpyrrolidin-2-one

• ChemBase编号: 473912
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(nc(c(o1)C)CNC1CC(=O)N(C1)c1ccccc1)c1c(F)cccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)NCc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C21H20FN3O2/c1-14-19(24-21(27-14)17-9-5-6-10-18(17)22)12-23-15-11-20(26)25(13-15)16-7-3-2-4-8-16/h2-10,15,23H,11-13H2,1H3
• InChIKey: VYASUUOHMJTFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amino)-1-phenylpyrrolidin-2-one
• IUPAC传统名: 4-({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amino)-1-phenylpyrrolidin-2-one
• 别名: 4-({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amino)-1-phenyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.94152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1129961
• LogD (pH = 7.4): 2.6054416
• Log P: 2.8235977
• 摩尔折射率: 109.8393 cm^3
• 极化性: 38.801186 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5