3,7-dibenzyl-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 205077
• Molecular Formular: C27H25NO3
• Molecular Mass: 411.4923
• Monoisotopic Mass: 411.18344367
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)Cc1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1Cc1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H25NO3/c1-18-23-14-22-16-28(15-21-11-7-4-8-12-21)17-30-25(22)19(2)26(23)31-27(29)24(18)13-20-9-5-3-6-10-20/h3-12,14H,13,15-17H2,1-2H3
• InChIKey: MAVMYBFYODFXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dibenzyl-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3,7-dibenzyl-6,10-dimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164260987
• PubChem CID: 1771838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.914102
• LogD (pH = 7.4): 6.015416
• Log P: 6.0168734
• Molar Refractivity: 122.3839 cm^3
• Polarizability: 47.35247 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds