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

• ChemBase ID: 192906
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1(nc2c(c(=O)o1)cccc2)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1nc2ccccc2c(=O)o1)C
• InChI: InChI=1S/C19H18N2O3/c1-12(2)10-17(22)20-14-7-5-6-13(11-14)18-21-16-9-4-3-8-15(16)19(23)24-18/h3-9,11-12H,10H2,1-2H3,(H,20,22)
• InChIKey: RIASDQLUHLNSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248816
• PubChem CID: 906362

CALCULATED PROPERTIES

• Acid pKa: 13.852764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0266094
• LogD (pH = 7.4): 4.0266094
• Log P: 4.0266094
• Molar Refractivity: 94.7501 cm^3
• Polarizability: 34.701557 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds