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

• ChemBase ID: 705219
• Molecular Formular: C19H15FN4O2
• Molecular Mass: 350.3464032
• Monoisotopic Mass: 350.11790396
• SMILES: c12c(noc1CCN(C2)Cc1cc2c(non2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H15FN4O2/c20-14-3-1-2-13(9-14)19-15-11-24(7-6-18(15)25-23-19)10-12-4-5-16-17(8-12)22-26-21-16/h1-5,8-9H,6-7,10-11H2
• InChIKey: YFLCDXNWMVIQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2954383
• LogD (pH = 7.4): 2.9215853
• Log P: 3.2606497
• Molar Refractivity: 95.0102 cm^3
• Polarizability: 37.22717 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.67
• LOG S: -2.79
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 3