N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 413003
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(c(c(cnc1CNC(=O)COc1ccc(C(=O)CC)cc1)C)O)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C19H22N2O4/c1-4-17(22)14-5-7-15(8-6-14)25-11-18(23)21-10-16-13(3)19(24)12(2)9-20-16/h5-9H,4,10-11H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: INPSRGWWSFDXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.787531
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2769566
• LogD (pH = 7.4): 2.2798107
• Log P: 2.2800248
• Molar Refractivity: 94.3512 cm^3
• Polarizability: 36.152622 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.61
• LOG S: -3.93
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7