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

• ChemBase ID: 207342
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)N1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C20H19NO3/c1-12-4-6-17(14(3)8-12)21-10-16-18(23-11-21)7-5-15-13(2)9-19(22)24-20(15)16/h4-9H,10-11H2,1-3H3
• InChIKey: IRLUTHHVXLVYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263252
• PubChem CID: 709037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7230186
• LogD (pH = 7.4): 4.7230186
• Log P: 4.7230186
• Molar Refractivity: 94.2579 cm^3
• Polarizability: 35.424 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds