3-acetyl-2-(2H-1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one

• ChemBase ID: 197242
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: N1(C(OC(=O)CC1c1ccccc1)c1cc2c(OCO2)cc1)C(=O)C
• Canonical SMILES: O=C1OC(c2ccc3c(c2)OCO3)N(C(C1)c1ccccc1)C(=O)C
• InChI: InChI=1S/C19H17NO5/c1-12(21)20-15(13-5-3-2-4-6-13)10-18(22)25-19(20)14-7-8-16-17(9-14)24-11-23-16/h2-9,15,19H,10-11H2,1H3
• InChIKey: GTCXRHKYOKPUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-(2H-1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one
• IUPAC Traditional name: 3-acetyl-2-(2H-1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one

Database IDs

• PubChem SID: 164253152
• PubChem CID: 2946558

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5642538
• LogD (pH = 7.4): 2.5642538
• Log P: 2.5642538
• Molar Refractivity: 87.2433 cm^3
• Polarizability: 34.697525 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds