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

• ChemBase ID: 204220
• Molecular Formular: C27H23NO5
• Molecular Mass: 441.47522
• Monoisotopic Mass: 441.15762284
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1Cc1ccccc1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H23NO5/c1-16-21-11-19-13-28(20-8-9-23-24(12-20)32-15-31-23)14-30-25(19)17(2)26(21)33-27(29)22(16)10-18-6-4-3-5-7-18/h3-9,11-12H,10,13-15H2,1-2H3
• InChIKey: WKXQGKVVLVDZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260130
• PubChem CID: 1768154

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.806754
• LogD (pH = 7.4): 5.806754
• Log P: 5.806754
• Molar Refractivity: 124.0367 cm^3
• Polarizability: 47.560165 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds