3-(3-bromophenyl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 207029
• Molecular Formular: C20H18BrNO3
• Molecular Mass: 400.26582
• Monoisotopic Mass: 399.04700544
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C20H18BrNO3/c1-11-12(2)20(23)25-19-13(3)18-14(7-17(11)19)9-22(10-24-18)16-6-4-5-15(21)8-16/h4-8H,9-10H2,1-3H3
• InChIKey: ZCKKYRHDSIQXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262939
• PubChem CID: 1777826

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3739004
• LogD (pH = 7.4): 5.3739004
• Log P: 5.3739004
• Molar Refractivity: 101.1966 cm^3
• Polarizability: 38.24401 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds