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

• ChemBase ID: 207711
• Molecular Formular: C21H20BrNO3
• Molecular Mass: 414.2924
• Monoisotopic Mass: 413.06265551
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1cc(Br)ccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1cccc(c1)Br
• InChI: InChI=1S/C21H20BrNO3/c1-3-5-14-9-19(24)26-21-13(2)20-15(8-18(14)21)11-23(12-25-20)17-7-4-6-16(22)10-17/h4,6-10H,3,5,11-12H2,1-2H3
• InChIKey: ILISEOXBDMFBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263621
• PubChem CID: 1780665

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8674874
• LogD (pH = 7.4): 5.8674874
• Log P: 5.8674874
• Molar Refractivity: 106.0415 cm^3
• Polarizability: 40.073772 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