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

• ChemBase ID: 205955
• Molecular Formular: C22H22BrNO3
• Molecular Mass: 428.31898
• Monoisotopic Mass: 427.07830557
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1cc(Br)ccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1cccc(c1)Br
• InChI: InChI=1S/C22H22BrNO3/c1-3-4-6-15-10-20(25)27-22-14(2)21-16(9-19(15)22)12-24(13-26-21)18-8-5-7-17(23)11-18/h5,7-11H,3-4,6,12-13H2,1-2H3
• InChIKey: AHLRUDIIODXQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261865
• PubChem CID: 1806256

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.312056
• LogD (pH = 7.4): 6.312056
• Log P: 6.312056
• Molar Refractivity: 110.6425 cm^3
• Polarizability: 41.904694 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