N-methoxy-N-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 239161
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: C(=O)(c1cc2c(NC(=O)CO2)cc1)N(OC)C
• Canonical SMILES: CON(C(=O)c1ccc2c(c1)OCC(=O)N2)C
• InChI: InChI=1S/C11H12N2O4/c1-13(16-2)11(15)7-3-4-8-9(5-7)17-6-10(14)12-8/h3-5H,6H2,1-2H3,(H,12,14)
• InChIKey: GZFWTPYTAQCIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methoxy-N-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: N-methoxy-N-methyl-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: N-methoxy-N-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

Database IDs

• MDL Number: MFCD18918961
• PubChem SID: 164295071
• PubChem CID: 47110784

CALCULATED PROPERTIES

• Acid pKa: 11.327705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20370868
• LogD (pH = 7.4): 0.20366056
• Log P: 0.20370929
• Molar Refractivity: 61.0471 cm^3
• Polarizability: 22.461039 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.379

Product Information

• Purity: 95%