3-benzyl-9-(2,5-dimethylphenyl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 204898
• Molecular Formular: C27H25NO3
• Molecular Mass: 411.4923
• Monoisotopic Mass: 411.18344367
• SMILES: c12c3CN(c4c(ccc(c4)C)C)COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H25NO3/c1-17-9-10-18(2)24(13-17)28-15-23-25(30-16-28)12-11-21-19(3)22(27(29)31-26(21)23)14-20-7-5-4-6-8-20/h4-13H,14-16H2,1-3H3
• InChIKey: XXMMCFZHJISWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-9-(2,5-dimethylphenyl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 3-benzyl-9-(2,5-dimethylphenyl)-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260808
• PubChem CID: 1771282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.696942
• LogD (pH = 7.4): 6.696942
• Log P: 6.696942
• Molar Refractivity: 123.311 cm^3
• Polarizability: 46.87736 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