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

• ChemBase ID: 203993
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)Cc1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H27NO3/c1-4-5-6-19-12-22(26)28-24-17(3)23-20(11-21(19)24)14-25(15-27-23)13-18-9-7-16(2)8-10-18/h7-12H,4-6,13-15H2,1-3H3
• InChIKey: LQCMSCVQZPUCEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259903
• PubChem CID: 1767459

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7872314
• LogD (pH = 7.4): 5.888619
• Log P: 5.8900776
• Molar Refractivity: 112.175 cm^3
• Polarizability: 43.189842 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds