N-{[2-(6-oxo-1,6-dihydropyridin-3-yl)phenyl]methyl}propanamide

• ChemBase ID: 628183
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c1(c[nH]c(=O)cc1)c1c(CNC(=O)CC)cccc1
• Canonical SMILES: CCC(=O)NCc1ccccc1c1ccc(=O)[nH]c1
• InChI: InChI=1S/C15H16N2O2/c1-2-14(18)16-9-11-5-3-4-6-13(11)12-7-8-15(19)17-10-12/h3-8,10H,2,9H2,1H3,(H,16,18)(H,17,19)
• InChIKey: WEYJGPWZRCJGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(6-oxo-1,6-dihydropyridin-3-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: N-{[2-(6-oxo-1H-pyridin-3-yl)phenyl]methyl}propanamide
• Synonyms: N-[2-(6-oxo-1,6-dihydropyridin-3-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.246561
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1779107
• LogD (pH = 7.4): 1.1778566
• Log P: 1.1779114
• Molar Refractivity: 74.9664 cm^3
• Polarizability: 28.171194 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.71
• LOG S: -1.68
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4