3-(2H-1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 206076
• Molecular Formular: C26H21NO6
• Molecular Mass: 443.44804
• Monoisotopic Mass: 443.1368874
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc3c(OCO3)cc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H21NO6/c1-15-25-17(12-27(13-30-25)18-5-8-22-23(10-18)32-14-31-22)9-21-20(11-24(28)33-26(15)21)16-3-6-19(29-2)7-4-16/h3-11H,12-14H2,1-2H3
• InChIKey: ZTIWVRLUBMDQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164261986
• PubChem CID: 1806703

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.8089633
• LogD (pH = 7.4): 4.8089633
• Log P: 4.8089633
• Molar Refractivity: 130.7175 cm^3
• Polarizability: 46.39761 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds