N-(2-oxo-2-phenylethyl)benzamide

• ChemBase ID: 111844
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: O=C(CNC(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CNC(=O)c1ccccc1
• InChI: InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-16-15(18)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)
• InChIKey: MIJZKZQWQXKSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-2-phenylethyl)benzamide
• IUPAC Traditional name: N-(2-oxo-2-phenylethyl)benzamide
• Synonyms: BENZAMIDO ACETOPHENONE

Database IDs

• CAS Number: 4190-14-1
• PubChem SID: 162097138
• PubChem CID: 259631

CALCULATED PROPERTIES

• Acid pKa: 14.953088
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2797844
• LogD (pH = 7.4): 2.2797844
• Log P: 2.2797844
• Molar Refractivity: 69.9348 cm^3
• Polarizability: 26.48829 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221313

MP Biomedicals Rare Chemical collection