N-[2-(benzyloxy)phenyl]-4-methyl-3-oxopentanamide

• ChemBase ID: 161671
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: c1(c(cccc1)OCc1ccccc1)NC(=O)CC(=O)C(C)C
• Canonical SMILES: O=C(Nc1ccccc1OCc1ccccc1)CC(=O)C(C)C
• InChI: InChI=1S/C19H21NO3/c1-14(2)17(21)12-19(22)20-16-10-6-7-11-18(16)23-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,20,22)
• InChIKey: FHAIECLHTXTYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzyloxy)phenyl]-4-methyl-3-oxopentanamide
• IUPAC Traditional name: N-[2-(benzyloxy)phenyl]-4-methyl-3-oxopentanamide
• Synonyms: 4-Methyl-3-oxo-N-[2-(phenylmethoxy)phenyl]pentanamide; 4-Methyl-3-oxopentanoic acid N-(2-Benzyloxyphenyl)amide; N-2-Benzyloxyphenyl Isobutyrylacetamide

Database IDs

• CAS Number: 265989-31-9
• PubChem SID: 162255806
• PubChem CID: 10567006

CALCULATED PROPERTIES

• Acid pKa: 10.590349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2431307
• LogD (pH = 7.4): 4.2428546
• Log P: 4.243134
• Molar Refractivity: 91.0934 cm^3
• Polarizability: 34.75496 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Brown Solid