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

• ChemBase ID: 204703
• Molecular Formular: C32H27NO4
• Molecular Mass: 489.56108
• Monoisotopic Mass: 489.19400835
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1Cc1ccccc1)C)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C32H27NO4/c1-22-27-16-17-30-29(31(27)37-32(34)28(22)18-23-8-4-2-5-9-23)19-33(21-36-30)25-12-14-26(15-13-25)35-20-24-10-6-3-7-11-24/h2-17H,18-21H2,1H3
• InChIKey: KYGNFEAXANMKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260613
• PubChem CID: 1769455

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.236901
• LogD (pH = 7.4): 7.236901
• Log P: 7.236901
• Molar Refractivity: 144.3044 cm^3
• Polarizability: 55.45847 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds