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

• ChemBase ID: 204370
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1ccc(cc1)OC
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H21NO4/c1-4-14-10-19(23)26-21-13(2)20-15(9-18(14)21)11-22(12-25-20)16-5-7-17(24-3)8-6-16/h5-10H,4,11-12H2,1-3H3
• InChIKey: SPIQHUWJWIOEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260280
• PubChem CID: 1768534

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.496495
• LogD (pH = 7.4): 4.496495
• Log P: 4.496495
• Molar Refractivity: 100.2809 cm^3
• Polarizability: 38.020798 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds