2-methyl-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]propanamide

• ChemBase ID: 192888
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c1(nc2c(c(=O)o1)cccc2)c1ccc(NC(=O)C(C)C)cc1
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1)c1nc2ccccc2c(=O)o1
• InChI: InChI=1S/C18H16N2O3/c1-11(2)16(21)19-13-9-7-12(8-10-13)17-20-15-6-4-3-5-14(15)18(22)23-17/h3-11H,1-2H3,(H,19,21)
• InChIKey: CEYYMKAFNNDWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]propanamide
• IUPAC Traditional name: 2-methyl-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]propanamide

Database IDs

• PubChem SID: 164248798
• PubChem CID: 704820

CALCULATED PROPERTIES

• Acid pKa: 13.549336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.838008
• LogD (pH = 7.4): 3.8380077
• Log P: 3.838008
• Molar Refractivity: 90.175 cm^3
• Polarizability: 32.86119 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds