2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine

• ChemBase ID: 773477
• Molecular Formular: C16H13FN4O
• Molecular Mass: 296.2990232
• Monoisotopic Mass: 296.10733928
• SMILES: c12c(noc2CCN(C1)c1ncccn1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)c1ncccn1
• InChI: InChI=1S/C16H13FN4O/c17-13-5-2-1-4-11(13)15-12-10-21(9-6-14(12)22-20-15)16-18-7-3-8-19-16/h1-5,7-8H,6,9-10H2
• InChIKey: NNNYYNOUNXPLCW-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]pyrimidine
• IUPAC Traditional name: 2-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• Synonyms: 3-(2-fluorophenyl)-5-pyrimidin-2-yl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8305624
• LogD (pH = 7.4): 2.8325245
• Log P: 2.8325496
• Molar Refractivity: 81.4296 cm^3
• Polarizability: 30.587284 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -3.86
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2