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

• ChemBase ID: 199832
• Molecular Formular: C27H23NO5
• Molecular Mass: 441.47522
• Monoisotopic Mass: 441.15762284
• SMILES: c12c3c(OCN(C3)Cc3cc4c(OCO4)cc3)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1Cc1ccccc1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H23NO5/c1-17-20-8-10-23-22(26(20)33-27(29)21(17)11-18-5-3-2-4-6-18)14-28(15-30-23)13-19-7-9-24-25(12-19)32-16-31-24/h2-10,12H,11,13-16H2,1H3
• InChIKey: OPEHEJPQOFQXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255742
• PubChem CID: 1756372

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.10946
• LogD (pH = 7.4): 5.1264644
• Log P: 5.1266856
• Molar Refractivity: 123.1096 cm^3
• Polarizability: 48.02009 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds