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

• ChemBase ID: 205231
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C21H21NO3/c1-12-5-6-16(9-13(12)2)22-10-18-19(24-11-22)8-7-17-14(3)15(4)21(23)25-20(17)18/h5-9H,10-11H2,1-4H3
• InChIKey: AQDHXBKBRYLSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261141
• PubChem CID: 1772370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1185694
• LogD (pH = 7.4): 5.1185694
• Log P: 5.1185694
• Molar Refractivity: 98.615 cm^3
• Polarizability: 37.26616 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds