3-oxo-N-(1-phenylethyl)butanamide

• ChemBase ID: 310673
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(NC(c1ccccc1)C)CC(=O)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)CC(=O)C
• InChI: InChI=1S/C12H15NO2/c1-9(14)8-12(15)13-10(2)11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,13,15)
• InChIKey: ZUBWRZYVHWXVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-(1-phenylethyl)butanamide
• IUPAC Traditional name: 3-oxo-N-(1-phenylethyl)butanamide
• Synonyms: 3-oxo-N-(1-phenylethyl)butanamide

Database IDs

• CAS Number: 85729-63-1
• MDL Number: MFCD00449672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.556286
• LogD (pH = 7.4): 1.5559813
• Log P: 1.5562898
• Molar Refractivity: 58.2892 cm^3
• Polarizability: 22.652843 Å^3
• Polar Surface Area: 46.17 Å^2