6-(4-methoxyphenyl)-5-methyl-3-(pyridin-4-yl)-3aH,4H,5H,6H,7H,7aH-[1,2]oxazolo[4,5-c]pyridin-4-one

• ChemBase ID: 128425
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: COc1ccc(cc1)C1CC2C(C(=O)N1C)C(=NO2)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C1CC2ON=C(C2C(=O)N1C)c1ccncc1
• InChI: InChI=1S/C19H19N3O3/c1-22-15(12-3-5-14(24-2)6-4-12)11-16-17(19(22)23)18(21-25-16)13-7-9-20-10-8-13/h3-10,15-17H,11H2,1-2H3
• InChIKey: DOWJYXHCYHWQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-5-methyl-3-(pyridin-4-yl)-3aH,4H,5H,6H,7H,7aH-[1,2]oxazolo[4,5-c]pyridin-4-one
• IUPAC Traditional name: mmpip
• Synonyms: MMPIP

Database IDs

• PubChem SID: 162222732
• PubChem CID: 57507962
• Wikipedia Title: MMPIP

CALCULATED PROPERTIES

• Acid pKa: 11.156995
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5790939
• LogD (pH = 7.4): 1.5886616
• Log P: 1.5888623
• Molar Refractivity: 91.9681 cm^3
• Polarizability: 35.59415 Å^3
• Polar Surface Area: 64.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true