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

• ChemBase ID: 205515
• Molecular Formular: C25H21NO3
• Molecular Mass: 383.43914
• Monoisotopic Mass: 383.15214354
• SMILES: c12c3CN(c4c(c(ccc4)C)C)COc3ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c1CN(COc1cc2)c1cccc(c1C)C
• InChI: InChI=1S/C25H21NO3/c1-16-7-6-10-22(17(16)2)26-14-21-23(28-15-26)12-11-19-20(13-24(27)29-25(19)21)18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3
• InChIKey: DJWGADRCEJXCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261425
• PubChem CID: 1773542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8568225
• LogD (pH = 7.4): 5.8568225
• Log P: 5.8568225
• Molar Refractivity: 123.5286 cm^3
• Polarizability: 43.180325 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds