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

• ChemBase ID: 249522
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: C(C(=O)Nc1cc(OC)ccc1)C(=O)c1cnccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CC(=O)c1cccnc1
• InChI: InChI=1S/C15H14N2O3/c1-20-13-6-2-5-12(8-13)17-15(19)9-14(18)11-4-3-7-16-10-11/h2-8,10H,9H2,1H3,(H,17,19)
• InChIKey: PIFFCRQQXKDXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-oxo-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-oxo-3-(pyridin-3-yl)propanamide
• Synonyms: N-(3-methoxyphenyl)-3-oxo-3-pyridin-3-ylpropanamide

Database IDs

• CAS Number: 23059-22-5
• MDL Number: MFCD06655873
• PubChem SID: 164305432
• PubChem CID: 4962450

CALCULATED PROPERTIES

• Acid pKa: 10.909488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4813037
• LogD (pH = 7.4): 1.481936
• Log P: 1.48208
• Molar Refractivity: 75.3885 cm^3
• Polarizability: 28.32332 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 110°C
• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%