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

• ChemBase ID: 831278
• Molecular Formular: C21H18F3N3O2
• Molecular Mass: 401.3817296
• Monoisotopic Mass: 401.13511149
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)c1ccc(cc1)F)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(cc1)C1C(=O)NCCN1Cc1nc(oc1C)c1cc(F)ccc1F
• InChI: InChI=1S/C21H18F3N3O2/c1-12-18(26-21(29-12)16-10-15(23)6-7-17(16)24)11-27-9-8-25-20(28)19(27)13-2-4-14(22)5-3-13/h2-7,10,19H,8-9,11H2,1H3,(H,25,28)
• InChIKey: NHSWXJYAMPRELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.12866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2161427
• LogD (pH = 7.4): 3.2496061
• Log P: 3.2500644
• Molar Refractivity: 110.8808 cm^3
• Polarizability: 38.243496 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -3.53
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4