7-benzyl-3-(4-ethylphenyl)-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 203969
• Molecular Formular: C28H27NO3
• Molecular Mass: 425.51888
• Monoisotopic Mass: 425.19909373
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-4-20-10-12-23(13-11-20)29-16-22-15-24-18(2)25(14-21-8-6-5-7-9-21)28(30)32-27(24)19(3)26(22)31-17-29/h5-13,15H,4,14,16-17H2,1-3H3
• InChIKey: CHAQRPPYMSXXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259879
• PubChem CID: 1767384

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.1415105
• LogD (pH = 7.4): 7.1415105
• Log P: 7.1415105
• Molar Refractivity: 127.912 cm^3
• Polarizability: 48.72293 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds