3-benzyl-4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase ID: 513279
• Molecular Formular: C22H21F2N3O2
• Molecular Mass: 397.4178464
• Monoisotopic Mass: 397.16018337
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)Cc1ccccc1)c1c(cc(cc1)F)F
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H21F2N3O2/c1-14-19(26-22(29-14)17-8-7-16(23)12-18(17)24)13-27-10-9-25-21(28)20(27)11-15-5-3-2-4-6-15/h2-8,12,20H,9-11,13H2,1H3,(H,25,28)
• InChIKey: IVFYZHFQQQKIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• Synonyms: 3-benzyl-4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.198617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8644662
• LogD (pH = 7.4): 3.383065
• Log P: 3.3960238
• Molar Refractivity: 115.4194 cm^3
• Polarizability: 40.339664 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -2.87
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5