N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 226360
• Molecular Formular: C15H13NO6
• Molecular Mass: 303.26682
• Monoisotopic Mass: 303.07428714
• SMILES: c1(cc(=O)c(co1)OC)C(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H13NO6/c1-19-14-8-22-13(7-10(14)17)15(18)16-9-2-3-11-12(6-9)21-5-4-20-11/h2-3,6-8H,4-5H2,1H3,(H,16,18)
• InChIKey: GVUYIDHCKURNMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxy-4-oxopyran-2-carboxamide

Database IDs

• PubChem SID: 164282270
• PubChem CID: 27378236

CALCULATED PROPERTIES

• Acid pKa: 12.602246
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0322435
• LogD (pH = 7.4): 1.032241
• Log P: 1.0322435
• Molar Refractivity: 79.1941 cm^3
• Polarizability: 29.070229 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds