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

• ChemBase ID: 206962
• Molecular Formular: C28H27NO3
• Molecular Mass: 425.51888
• Monoisotopic Mass: 425.19909373
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(cc2)CCCC)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-3-4-8-20-11-13-23(14-12-20)29-17-22-15-25-24(21-9-6-5-7-10-21)16-26(30)32-28(25)19(2)27(22)31-18-29/h5-7,9-16H,3-4,8,17-18H2,1-2H3
• InChIKey: PLVFNRCPDXEHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262872
• PubChem CID: 1777683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.190529
• LogD (pH = 7.4): 7.190529
• Log P: 7.190529
• Molar Refractivity: 137.3316 cm^3
• Polarizability: 48.714684 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