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

• ChemBase ID: 206527
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C20H19NO3/c1-12-6-13(2)8-15(7-12)21-10-17-18(23-11-21)5-4-16-14(3)9-19(22)24-20(16)17/h4-9H,10-11H2,1-3H3
• InChIKey: VQTAJLZUGHULOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262437
• PubChem CID: 1775858

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: 35.424694 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