9-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 207333
• Molecular Formular: C25H19NO5
• Molecular Mass: 413.42206
• Monoisotopic Mass: 413.12632271
• SMILES: c12c3CN(c4cc5c(OCCO5)cc4)COc3ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1)c1ccccc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H19NO5/c27-24-13-19(16-4-2-1-3-5-16)18-7-9-21-20(25(18)31-24)14-26(15-30-21)17-6-8-22-23(12-17)29-11-10-28-22/h1-9,12-13H,10-11,14-15H2
• InChIKey: ZMHRRPMVNZHGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164263243
• PubChem CID: 1779411

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3431125
• LogD (pH = 7.4): 4.3431125
• Log P: 4.3431125
• Molar Refractivity: 124.4036 cm^3
• Polarizability: 43.948658 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