7-benzyl-3-(4-bromo-2-methylphenyl)-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 206715
• Molecular Formular: C27H24BrNO3
• Molecular Mass: 490.38836
• Monoisotopic Mass: 489.09395563
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(c2c(cc(cc2)Br)C)C1
• Canonical SMILES: Brc1ccc(c(c1)C)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C27H24BrNO3/c1-16-11-21(28)9-10-24(16)29-14-20-13-22-17(2)23(12-19-7-5-4-6-8-19)27(30)32-26(22)18(3)25(20)31-15-29/h4-11,13H,12,14-15H2,1-3H3
• InChIKey: ZRBOALVHGNWXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-3-(4-bromo-2-methylphenyl)-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 7-benzyl-3-(4-bromo-2-methylphenyl)-6,10-dimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164262625
• PubChem CID: 1776966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.4656944
• LogD (pH = 7.4): 7.4656944
• Log P: 7.4656944
• Molar Refractivity: 130.9338 cm^3
• Polarizability: 49.53873 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds