3-benzyl-9-(4-butylphenyl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 205058
• Molecular Formular: C29H29NO3
• Molecular Mass: 439.54546
• Monoisotopic Mass: 439.21474379
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C29H29NO3/c1-3-4-8-21-11-13-23(14-12-21)30-18-26-27(32-19-30)16-15-24-20(2)25(29(31)33-28(24)26)17-22-9-6-5-7-10-22/h5-7,9-16H,3-4,8,17-19H2,1-2H3
• InChIKey: FQFJOSARMGLZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260968
• PubChem CID: 1771782

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.517226
• LogD (pH = 7.4): 7.517226
• Log P: 7.517226
• Molar Refractivity: 132.0728 cm^3
• Polarizability: 50.64475 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds