9-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 205743
• Molecular Formular: C26H23NO5
• Molecular Mass: 429.46452
• Monoisotopic Mass: 429.15762284
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)OC)OC)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1
• InChI: InChI=1S/C26H23NO5/c1-29-23-10-8-17(12-24(23)30-2)14-27-15-21-22(31-16-27)11-9-19-20(13-25(28)32-26(19)21)18-6-4-3-5-7-18/h3-13H,14-16H2,1-2H3
• InChIKey: PKVKPQYTTIINDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164261653
• PubChem CID: 1774748

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3296137
• LogD (pH = 7.4): 4.347754
• Log P: 4.3479905
• Molar Refractivity: 130.4867 cm^3
• Polarizability: 46.902493 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds