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

• ChemBase ID: 831598
• Molecular Formular: C17H15FN4O2
• Molecular Mass: 326.3250032
• Monoisotopic Mass: 326.11790396
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ncnc(c1)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C17H15FN4O2/c1-23-16-8-15(19-10-20-16)22-7-6-14-12(9-22)17(21-24-14)11-4-2-3-5-13(11)18/h2-5,8,10H,6-7,9H2,1H3
• InChIKey: YZBUQWFMOSTELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.76
• LOG S: -3.94
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.1212773
• LogD (pH = 7.4): 3.1841426
• Log P: 3.1850073
• Molar Refractivity: 88.5738 cm^3
• Polarizability: 33.1207 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5