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

• ChemBase ID: 699790
• Molecular Formular: C18H16FN3O
• Molecular Mass: 309.3375432
• Monoisotopic Mass: 309.12774037
• SMILES: c12c(noc1CCN(C2)Cc1cnccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1cccnc1
• InChI: InChI=1S/C18H16FN3O/c19-16-6-2-1-5-14(16)18-15-12-22(9-7-17(15)23-21-18)11-13-4-3-8-20-10-13/h1-6,8,10H,7,9,11-12H2
• InChIKey: LWTMZFMPMPGICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1807387
• LogD (pH = 7.4): 2.546679
• Log P: 2.6929545
• Molar Refractivity: 86.7765 cm^3
• Polarizability: 33.691418 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -2.59
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3