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

• ChemBase ID: 207267
• Molecular Formular: C26H31NO3
• Molecular Mass: 405.52924
• Monoisotopic Mass: 405.23039386
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CCCC
• InChI: InChI=1S/C26H31NO3/c1-4-6-8-19-10-12-22(13-11-19)27-16-21-14-23-20(9-7-5-2)15-24(28)30-26(23)18(3)25(21)29-17-27/h10-15H,4-9,16-17H2,1-3H3
• InChIKey: NSEZQIOSQHLQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263177
• PubChem CID: 1778553

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.390431
• LogD (pH = 7.4): 7.390431
• Log P: 7.390431
• Molar Refractivity: 121.8639 cm^3
• Polarizability: 46.485485 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds