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

• ChemBase ID: 205176
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1cc(ccc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)c1cccc(c1)C
• InChI: InChI=1S/C20H19NO3/c1-3-14-10-19(22)24-20-16(14)7-8-18-17(20)11-21(12-23-18)15-6-4-5-13(2)9-15/h4-10H,3,11-12H2,1-2H3
• InChIKey: GWZWKYGUDAABTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261086
• PubChem CID: 1772160

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.654166
• LogD (pH = 7.4): 4.654166
• Log P: 4.654166
• Molar Refractivity: 93.8177 cm^3
• Polarizability: 35.50226 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds