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

• ChemBase ID: 206106
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CC
• InChI: InChI=1S/C24H27NO3/c1-4-6-7-17-8-10-20(11-9-17)25-14-19-12-21-18(5-2)13-22(26)28-24(21)16(3)23(19)27-15-25/h8-13H,4-7,14-15H2,1-3H3
• InChIKey: QTSHGGXOGOZLLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262016
• PubChem CID: 1806807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.501293
• LogD (pH = 7.4): 6.501293
• Log P: 6.501293
• Molar Refractivity: 112.6619 cm^3
• Polarizability: 42.79747 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