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

• ChemBase ID: 205133
• Molecular Formular: C25H19NO5
• Molecular Mass: 413.42206
• Monoisotopic Mass: 413.12632271
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc3c(OCO3)cc2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1)c1ccccc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H19NO5/c1-15-24-17(12-26(13-28-24)18-7-8-21-22(10-18)30-14-29-21)9-20-19(11-23(27)31-25(15)20)16-5-3-2-4-6-16/h2-11H,12-14H2,1H3
• InChIKey: TYMUPPRGVCECDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261043
• PubChem CID: 1772035

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9666348
• LogD (pH = 7.4): 4.9666348
• Log P: 4.9666348
• Molar Refractivity: 124.2543 cm^3
• Polarizability: 43.871464 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds