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

• ChemBase ID: 202085
• Molecular Formular: C25H19NO5
• Molecular Mass: 413.42206
• Monoisotopic Mass: 413.12632271
• SMILES: c12c3c(OCN(C3)Cc3cc4c(OCO4)cc3)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1)c1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H19NO5/c27-24-11-19(17-4-2-1-3-5-17)18-7-9-21-20(25(18)31-24)13-26(14-28-21)12-16-6-8-22-23(10-16)30-15-29-22/h1-11H,12-15H2
• InChIKey: CXXAQKJAKQDSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257995
• PubChem CID: 1763064

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.269749
• LogD (pH = 7.4): 4.2863503
• Log P: 4.2865663
• Molar Refractivity: 123.3272 cm^3
• Polarizability: 44.329327 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds