2-(2,6-difluorophenyl)-N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide

• ChemBase ID: 313679
• Molecular Formular: C19H17F3N2O2
• Molecular Mass: 362.3456896
• Monoisotopic Mass: 362.12421245
• SMILES: N1=C(CC(O1)CNC(=O)Cc1c(F)cccc1F)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1c(F)cccc1F)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H17F3N2O2/c20-13-4-1-3-12(7-13)8-14-9-15(26-24-14)11-23-19(25)10-16-17(21)5-2-6-18(16)22/h1-7,15H,8-11H2,(H,23,25)
• InChIKey: BWMXWTCZUJSZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenyl)-N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide
• IUPAC Traditional name: 2-(2,6-difluorophenyl)-N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide
• Synonyms: 2-(2,6-difluorophenyl)-N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.808012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6099145
• LogD (pH = 7.4): 3.6104689
• Log P: 3.6104774
• Molar Refractivity: 89.7959 cm^3
• Polarizability: 33.828526 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -5.15
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 6