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

• ChemBase ID: 204645
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C25H21NO4/c1-17-13-24(27)30-25-21(17)11-12-23-22(25)14-26(16-29-23)19-7-9-20(10-8-19)28-15-18-5-3-2-4-6-18/h2-13H,14-16H2,1H3
• InChIKey: SIZCRMPDXHIEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260555
• PubChem CID: 1769258

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2629776
• LogD (pH = 7.4): 5.2629776
• Log P: 5.2629776
• Molar Refractivity: 115.2513 cm^3
• Polarizability: 44.004135 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds