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

• ChemBase ID: 204002
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C26H23NO4/c1-2-19-14-25(28)31-26-22(19)12-13-24-23(26)15-27(17-30-24)20-8-10-21(11-9-20)29-16-18-6-4-3-5-7-18/h3-14H,2,15-17H2,1H3
• InChIKey: CQIIIDCZZUMKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259912
• PubChem CID: 1767484

CALCULATED PROPERTIES

• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.707546
• LogD (pH = 7.4): 5.707546
• Log P: 5.707546
• Molar Refractivity: 119.8523 cm^3
• Polarizability: 45.84704 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds