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

• ChemBase ID: 600691
• Molecular Formular: C17H15FN4O
• Molecular Mass: 310.3256032
• Monoisotopic Mass: 310.12298934
• SMILES: c12c(noc1CCN(C2)Cc1ncccn1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1ncccn1
• InChI: InChI=1S/C17H15FN4O/c18-14-5-2-1-4-12(14)17-13-10-22(9-6-15(13)23-21-17)11-16-19-7-3-8-20-16/h1-5,7-8H,6,9-11H2
• InChIKey: PWNZXSKORCCFLZ-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}pyrimidine
• IUPAC Traditional name: 2-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• Synonyms: 3-(2-fluorophenyl)-5-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4039905
• LogD (pH = 7.4): 2.5295823
• Log P: 2.531443
• Molar Refractivity: 85.1084 cm^3
• Polarizability: 32.80566 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.06
• LOG S: -2.21
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3