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

• ChemBase ID: 205807
• Molecular Formular: C26H22BrNO3
• Molecular Mass: 476.36178
• Monoisotopic Mass: 475.07830557
• SMILES: c12c3CN(c4c(cc(cc4)Br)C)COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: Brc1ccc(c(c1)C)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C26H22BrNO3/c1-16-12-19(27)8-10-23(16)28-14-22-24(30-15-28)11-9-20-17(2)21(26(29)31-25(20)22)13-18-6-4-3-5-7-18/h3-12H,13-15H2,1-2H3
• InChIKey: HIDULPHZIAKPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261717
• PubChem CID: 1774960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.952273
• LogD (pH = 7.4): 6.952273
• Log P: 6.952273
• Molar Refractivity: 125.8926 cm^3
• Polarizability: 47.776295 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