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

• ChemBase ID: 206953
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C20H19NO3/c1-12-6-4-5-7-17(12)21-10-16-18(23-11-21)9-8-15-13(2)14(3)20(22)24-19(15)16/h4-9H,10-11H2,1-3H3
• InChIKey: WMUGYYWUQJPSID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262863
• PubChem CID: 1777658

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.605148
• LogD (pH = 7.4): 4.605148
• Log P: 4.605148
• Molar Refractivity: 93.5738 cm^3
• Polarizability: 35.502254 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