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

• ChemBase ID: 226300
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(cc(=O)c(co1)OC)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C20H23NO6/c1-24-15-5-3-14(4-6-15)20(7-9-26-10-8-20)13-21-19(23)17-11-16(22)18(25-2)12-27-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,23)
• InChIKey: WFDUMCOHOCAZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282210
• PubChem CID: 71692252

CALCULATED PROPERTIES

• Acid pKa: 14.606879
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2774614
• LogD (pH = 7.4): 1.277463
• Log P: 1.277463
• Molar Refractivity: 100.9281 cm^3
• Polarizability: 38.245693 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds