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

• ChemBase ID: 201616
• Molecular Formular: C25H21NO3
• Molecular Mass: 383.43914
• Monoisotopic Mass: 383.15214354
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)C)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)CN1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1
• InChI: InChI=1S/C25H21NO3/c1-17-7-9-18(10-8-17)14-26-15-22-23(28-16-26)12-11-20-21(13-24(27)29-25(20)22)19-5-3-2-4-6-19/h2-13H,14-16H2,1H3
• InChIKey: UFHOGFIJBBFBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257526
• PubChem CID: 1760587

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1159787
• LogD (pH = 7.4): 5.175934
• Log P: 5.176754
• Molar Refractivity: 122.6015 cm^3
• Polarizability: 43.65166 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