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

• ChemBase ID: 206920
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21NO5/c1-3-14-9-20(24)28-22-13(2)21-15(8-17(14)22)11-23(12-27-21)16-4-5-18-19(10-16)26-7-6-25-18/h4-5,8-10H,3,6-7,11-12H2,1-2H3
• InChIKey: RZTJUAVZCJRRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262830
• PubChem CID: 1777576

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1672983
• LogD (pH = 7.4): 4.1672983
• Log P: 4.1672983
• Molar Refractivity: 104.7751 cm^3
• Polarizability: 39.82383 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds