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

• ChemBase ID: 205651
• Molecular Formular: C22H22BrNO3
• Molecular Mass: 428.31898
• Monoisotopic Mass: 427.07830557
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1c(cc(cc1)Br)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1C)Br
• InChI: InChI=1S/C22H22BrNO3/c1-3-4-5-15-11-21(25)27-22-17(15)7-9-20-18(22)12-24(13-26-20)19-8-6-16(23)10-14(19)2/h6-11H,3-5,12-13H2,1-2H3
• InChIKey: BXEOFJTZONTYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261561
• PubChem CID: 1774446

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: 41.902714 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