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

• ChemBase ID: 207560
• Molecular Formular: C26H21NO5
• Molecular Mass: 427.44864
• Monoisotopic Mass: 427.14197278
• SMILES: c12c3CN(c4cc5c(OCO5)cc4)COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1Cc1ccccc1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H21NO5/c1-16-19-8-10-22-21(25(19)32-26(28)20(16)11-17-5-3-2-4-6-17)13-27(14-29-22)18-7-9-23-24(12-18)31-15-30-23/h2-10,12H,11,13-15H2,1H3
• InChIKey: FGDHJNDLXZYZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263470
• PubChem CID: 1780101

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.2933326
• LogD (pH = 7.4): 5.2933326
• Log P: 5.2933326
• Molar Refractivity: 118.9955 cm^3
• Polarizability: 45.794308 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