5-methoxy-N-[(2-methoxyphenyl)methyl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 224710
• Molecular Formular: C15H15NO5
• Molecular Mass: 289.2833
• Monoisotopic Mass: 289.09502259
• SMILES: c1(cc(=O)c(co1)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C15H15NO5/c1-19-12-6-4-3-5-10(12)8-16-15(18)13-7-11(17)14(20-2)9-21-13/h3-7,9H,8H2,1-2H3,(H,16,18)
• InChIKey: QCNWIFBNCYKWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-[(2-methoxyphenyl)methyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N-[(2-methoxyphenyl)methyl]-4-oxopyran-2-carboxamide

Database IDs

• PubChem SID: 164280620
• PubChem CID: 45537845

CALCULATED PROPERTIES

• Acid pKa: 13.4811325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0683441
• LogD (pH = 7.4): 1.0683441
• Log P: 1.0683444
• Molar Refractivity: 77.7541 cm^3
• Polarizability: 29.072817 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds