9-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 206140
• Molecular Formular: C26H21NO6
• Molecular Mass: 443.44804
• Monoisotopic Mass: 443.1368874
• SMILES: c12c3c(OCN(C3)Cc3cc4c(OCO4)cc3)ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H21NO6/c1-29-18-5-3-17(4-6-18)20-11-25(28)33-26-19(20)7-9-22-21(26)13-27(14-30-22)12-16-2-8-23-24(10-16)32-15-31-23/h2-11H,12-15H2,1H3
• InChIKey: FXUGSZFBABTMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164262050
• PubChem CID: 1806917

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1117187
• LogD (pH = 7.4): 4.1286745
• Log P: 4.128895
• Molar Refractivity: 129.7904 cm^3
• Polarizability: 46.85187 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds