3-(4-hydroxyphenyl)-N-[(3-methylpyridin-2-yl)methyl]benzamide

• ChemBase ID: 485678
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: C(=O)(NCc1ncccc1C)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCc1ncccc1C
• InChI: InChI=1S/C20H18N2O2/c1-14-4-3-11-21-19(14)13-22-20(24)17-6-2-5-16(12-17)15-7-9-18(23)10-8-15/h2-12,23H,13H2,1H3,(H,22,24)
• InChIKey: MAROZEZZTPXGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-[(3-methylpyridin-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-N-[(3-methylpyridin-2-yl)methyl]benzamide
• Synonyms: 4'-hydroxy-N-[(3-methylpyridin-2-yl)methyl]biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4349866
• LogD (pH = 7.4): 3.4906452
• Log P: 3.492916
• Molar Refractivity: 94.1249 cm^3
• Polarizability: 37.038734 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -2.12
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4