4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 756991
• Molecular Formular: C16H11FN4O3
• Molecular Mass: 326.2819432
• Monoisotopic Mass: 326.08151845
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1oc(nn1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C16H11FN4O3/c17-11-4-1-3-10(7-11)16-20-19-13(24-16)8-21-14(22)9-23-12-5-2-6-18-15(12)21/h1-7H,8-9H2
• InChIKey: KYTDHAUICWKAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.94175225
• LogD (pH = 7.4): 0.94201326
• Log P: 0.9420166
• Molar Refractivity: 92.2808 cm^3
• Polarizability: 30.847628 Å^3
• Polar Surface Area: 81.35 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: 0.47
• LOG S: -1.98
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 3