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

• ChemBase ID: 207221
• Molecular Formular: C27H23NO5
• Molecular Mass: 441.47522
• Monoisotopic Mass: 441.15762284
• SMILES: c12c3CN(c4cc5c(OCCO5)cc4)COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1Cc1ccccc1)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H23NO5/c1-17-20-8-10-23-22(26(20)33-27(29)21(17)13-18-5-3-2-4-6-18)15-28(16-32-23)19-7-9-24-25(14-19)31-12-11-30-24/h2-10,14H,11-13,15-16H2,1H3
• InChIKey: MDDVMMQFFJWPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263131
• PubChem CID: 1778402

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.1832314
• LogD (pH = 7.4): 5.1832314
• Log P: 5.1832314
• Molar Refractivity: 124.186 cm^3
• Polarizability: 47.637733 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