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

• ChemBase ID: 223281
• Molecular Formular: C15H15NO5
• Molecular Mass: 289.2833
• Monoisotopic Mass: 289.09502259
• SMILES: c1(cc(=O)c(co1)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C15H15NO5/c1-19-11-5-3-10(4-6-11)8-16-15(18)13-7-12(17)14(20-2)9-21-13/h3-7,9H,8H2,1-2H3,(H,16,18)
• InChIKey: YSMZSFASKWYWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279191
• PubChem CID: 45537844

CALCULATED PROPERTIES

• Acid pKa: 13.613455
• 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: 29.072582 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