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

• ChemBase ID: 206302
• Molecular Formular: C22H22BrNO3
• Molecular Mass: 428.31898
• Monoisotopic Mass: 427.07830557
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(c1c(cc(cc1)Br)C)C2
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1C)Br
• InChI: InChI=1S/C22H22BrNO3/c1-4-5-15-10-20(25)27-22-14(3)21-16(9-18(15)22)11-24(12-26-21)19-7-6-17(23)8-13(19)2/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: ZCSZEPPCYYQTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262212
• PubChem CID: 1807382

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.3809085
• LogD (pH = 7.4): 6.3809085
• Log P: 6.3809085
• Molar Refractivity: 111.0827 cm^3
• Polarizability: 41.830505 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