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

• ChemBase编号: 579202
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N1(C(=O)CC(C1)NCc1nc(oc1)c1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H20FN3O2/c22-17-8-4-5-15(9-17)12-25-13-18(10-20(25)26)23-11-19-14-27-21(24-19)16-6-2-1-3-7-16/h1-9,14,18,23H,10-13H2
• InChIKey: YDOIUDPLOYAJOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0090694
• LogD (pH = 7.4): 2.484207
• Log P: 2.6905508
• 摩尔折射率: 109.5246 cm^3
• 极化性: 38.88051 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.52
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6