3-benzyl-4-methyl-9-(2,4,6-trimethylphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 204458
• Molecular Formular: C28H27NO3
• Molecular Mass: 425.51888
• Monoisotopic Mass: 425.19909373
• SMILES: c12c3CN(c4c(cc(cc4C)C)C)COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-17-12-18(2)26(19(3)13-17)29-15-24-25(31-16-29)11-10-22-20(4)23(28(30)32-27(22)24)14-21-8-6-5-7-9-21/h5-13H,14-16H2,1-4H3
• InChIKey: UDJDZTHPUVBMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-9-(2,4,6-trimethylphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 3-benzyl-4-methyl-9-(2,4,6-trimethylphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260368
• PubChem CID: 1768795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.2103634
• LogD (pH = 7.4): 7.2103634
• Log P: 7.2103634
• Molar Refractivity: 128.3522 cm^3
• Polarizability: 48.64291 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds