3-benzyl-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 204402
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)Cc1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccccc1
• InChI: InChI=1S/C21H21NO3/c1-3-16-10-19(23)25-21-14(2)20-17(9-18(16)21)12-22(13-24-20)11-15-7-5-4-6-8-15/h4-10H,3,11-13H2,1-2H3
• InChIKey: AXNZXTKJCFXTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-benzyl-6-ethyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164260312
• PubChem CID: 1768621

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3840733
• LogD (pH = 7.4): 4.4860506
• Log P: 4.487519
• Molar Refractivity: 97.9318 cm^3
• Polarizability: 37.736042 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds