4-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase ID: 697950
• Molecular Formular: C16H15FN4O
• Molecular Mass: 298.3149032
• Monoisotopic Mass: 298.12298934
• SMILES: c12c(noc1CCN(C2)Cc1nc[nH]c1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C16H15FN4O/c17-14-4-2-1-3-12(14)16-13-9-21(6-5-15(13)22-20-16)8-11-7-18-10-19-11/h1-4,7,10H,5-6,8-9H2,(H,18,19)
• InChIKey: MSEYHKOEMWOVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 4-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• Synonyms: 3-(2-fluorophenyl)-5-(1H-imidazol-4-ylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9832618
• LogD (pH = 7.4): 1.8225366
• Log P: 1.8736287
• Molar Refractivity: 81.366 cm^3
• Polarizability: 31.410522 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -1.3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3