3-oxo-3-phenyl-N-(pyridin-3-yl)propanamide

• ChemBase ID: 232051
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: C(C(=O)Nc1cnccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(CC(=O)c1ccccc1)Nc1cccnc1
• InChI: InChI=1S/C14H12N2O2/c17-13(11-5-2-1-3-6-11)9-14(18)16-12-7-4-8-15-10-12/h1-8,10H,9H2,(H,16,18)
• InChIKey: ADXMYRJWGLASGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-phenyl-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-oxo-3-phenyl-N-(pyridin-3-yl)propanamide
• Synonyms: 3-Oxo-3-phenyl-N-pyridin-3-yl-propionamide

Database IDs

• CAS Number: 72742-89-3
• MDL Number: MFCD00451103
• PubChem SID: 164287961
• PubChem CID: 269400

CALCULATED PROPERTIES

• Acid pKa: 11.277292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6112698
• LogD (pH = 7.4): 1.6393204
• Log P: 1.6397512
• Molar Refractivity: 68.9253 cm^3
• Polarizability: 25.796133 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%