5-(3-methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-dihydro-1,6-naphthyridin-2-one

• ChemBase ID: 129228
• Molecular Formular: C18H14N4O3
• Molecular Mass: 334.32876
• Monoisotopic Mass: 334.10659033
• SMILES: COc1cccc(c1)c1nccc2[nH]c(=O)c(cc12)c1nc(C)on1
• Canonical SMILES: COc1cccc(c1)c1nccc2c1cc(c1noc(n1)C)c(=O)[nH]2
• InChI: InChI=1S/C18H14N4O3/c1-10-20-17(22-25-10)14-9-13-15(21-18(14)23)6-7-19-16(13)11-4-3-5-12(8-11)24-2/h3-9H,1-2H3,(H,21,23)
• InChIKey: JQOFKKWHXGQABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-dihydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: radequinil
• Synonyms: Radequinil

Database IDs

• CAS Number: 219846-31-8
• PubChem SID: 162223525
• PubChem CID: 22714308; 9862502
• Chemspider ID: 11584471
• Wikipedia Title: Radequinil

CALCULATED PROPERTIES

• Acid pKa: 12.445987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.818786
• LogD (pH = 7.4): 2.895106
• Log P: 2.8961816
• Molar Refractivity: 93.5195 cm^3
• Polarizability: 35.259117 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true