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

• ChemBase ID: 205414
• Molecular Formular: C26H21NO5
• Molecular Mass: 427.44864
• Monoisotopic Mass: 427.14197278
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc3c(OCCO3)cc2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1)c1ccccc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H21NO5/c1-16-25-18(11-21-20(13-24(28)32-26(16)21)17-5-3-2-4-6-17)14-27(15-31-25)19-7-8-22-23(12-19)30-10-9-29-22/h2-8,11-13H,9-10,14-15H2,1H3
• InChIKey: AIEMBUXULZVYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261324
• PubChem CID: 1773020

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.856534
• LogD (pH = 7.4): 4.856534
• Log P: 4.856534
• Molar Refractivity: 129.4448 cm^3
• Polarizability: 45.714226 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