6-methoxy-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

• ChemBase ID: 102050
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: c1(ccc2c(n1)OCC(=O)N2)OC
• Canonical SMILES: COc1ccc2c(n1)OCC(=O)N2
• InChI: InChI=1S/C8H8N2O3/c1-12-7-3-2-5-8(10-7)13-4-6(11)9-5/h2-3H,4H2,1H3,(H,9,11)
• InChIKey: CJAVWSVAVVZRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• IUPAC Traditional name: 6-methoxy-1H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• Synonyms: 6-Methoxy-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one

Database IDs

• PubChem SID: 162105660
• PubChem CID: 71300154

CALCULATED PROPERTIES

• Acid pKa: 11.083196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5681763
• LogD (pH = 7.4): 0.5680996
• Log P: 0.5681853
• Molar Refractivity: 45.7584 cm^3
• Polarizability: 16.871223 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true