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

• ChemBase ID: 692973
• Molecular Formular: C18H16FN3O
• Molecular Mass: 309.3375432
• Monoisotopic Mass: 309.12774037
• SMILES: c12c(noc1CCN(C2)Cc1ncccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1ccccn1
• InChI: InChI=1S/C18H16FN3O/c19-16-7-2-1-6-14(16)18-15-12-22(10-8-17(15)23-21-18)11-13-5-3-4-9-20-13/h1-7,9H,8,10-12H2
• InChIKey: HNXNUYNHEONKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 86.2543 cm^3
• Polarizability: 33.692265 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9560403
• LogD (pH = 7.4): 2.744845
• Log P: 2.7744265

供应商提供(Chembridge)

• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -0.84