7,8-dimethoxy-2H,3H,4H,6H,10bH-[1,3]oxazino[2,3-a]isoindol-6-one

• ChemBase ID: 186150
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C1(=O)c2c(C3N1CCCO3)ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2OCCC1
• InChI: InChI=1S/C13H15NO4/c1-16-9-5-4-8-10(11(9)17-2)12(15)14-6-3-7-18-13(8)14/h4-5,13H,3,6-7H2,1-2H3
• InChIKey: YCWGSWVSXGIRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-2H,3H,4H,6H,10bH-[1,3]oxazino[2,3-a]isoindol-6-one
• IUPAC Traditional name: 7,8-dimethoxy-2H,3H,4H,10bH-[1,3]oxazino[2,3-a]isoindol-6-one

Database IDs

• PubChem SID: 164242060
• PubChem CID: 3777396

CALCULATED PROPERTIES

• Acid pKa: 15.126554
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87446034
• LogD (pH = 7.4): 0.87446034
• Log P: 0.87446034
• Molar Refractivity: 65.0883 cm^3
• Polarizability: 24.845 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds