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

• ChemBase ID: 204010
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c12c(c(c3c(c2)CN(CO3)Cc2cc3c(OCO3)cc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H23NO6/c1-16-26-19(13-28(14-31-26)12-17-3-8-23-24(9-17)33-15-32-23)10-22-21(11-25(29)34-27(16)22)18-4-6-20(30-2)7-5-18/h3-11H,12-15H2,1-2H3
• InChIKey: QMQQBYQVVTUSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259920
• PubChem CID: 1767522

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.6152244
• LogD (pH = 7.4): 4.6419644
• Log P: 4.6423163
• Molar Refractivity: 134.8316 cm^3
• Polarizability: 48.616913 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