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

• ChemBase ID: 201477
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)OC)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1
• InChI: InChI=1S/C25H21NO4/c1-28-19-9-7-17(8-10-19)14-26-15-22-23(29-16-26)12-11-20-21(13-24(27)30-25(20)22)18-5-3-2-4-6-18/h2-13H,14-16H2,1H3
• InChIKey: VIJQPAOOVCBGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257387
• PubChem CID: 1760067

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4746733
• LogD (pH = 7.4): 4.505257
• Log P: 4.5056615
• Molar Refractivity: 124.0235 cm^3
• Polarizability: 44.38881 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds