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

• ChemBase ID: 579202
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-{[(2-phenyl-1,3-oxazol-4-yl)methyl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-{[(2-phenyl-1,3-oxazol-4-yl)methyl]amino}pyrrolidin-2-one
• Synonyms: 1-(3-fluorobenzyl)-4-{[(2-phenyl-1,3-oxazol-4-yl)methyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0090694
• LogD (pH = 7.4): 2.484207
• Log P: 2.6905508
• Molar Refractivity: 109.5246 cm^3
• Polarizability: 38.88051 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.52
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6