N-(naphthalen-2-yl)-3-oxobutanamide

• ChemBase ID: 311418
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(=O)(CC(=O)C)Nc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)cccc2)CC(=O)C
• InChI: InChI=1S/C14H13NO2/c1-10(16)8-14(17)15-13-7-6-11-4-2-3-5-12(11)9-13/h2-7,9H,8H2,1H3,(H,15,17)
• InChIKey: SJZXYYGWOBQVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(naphthalen-2-yl)-3-oxobutanamide
• IUPAC Traditional name: N-(naphthalen-2-yl)-3-oxobutanamide
• Synonyms: N-2-naphthyl-3-oxobutanamide

Database IDs

• CAS Number: 42414-19-7
• MDL Number: MFCD01001280

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.4220705
• Log P: 2.422287
• Molar Refractivity: 67.2664 cm^3
• Polarizability: 26.487867 Å^3
• Polar Surface Area: 46.17 Å^2
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4222841