N'-(2-ethoxyphenyl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanediamide

• ChemBase ID: 829805
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(c(c(cnc1CNC(=O)CC(=O)Nc1c(OCC)cccc1)C)O)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C19H23N3O4/c1-4-26-16-8-6-5-7-14(16)22-18(24)9-17(23)21-11-15-13(3)19(25)12(2)10-20-15/h5-8,10H,4,9,11H2,1-3H3,(H,20,25)(H,21,23)(H,22,24)
• InChIKey: ZGHZSNCKGKCENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.773883
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0275364
• LogD (pH = 7.4): 2.0303853
• Log P: 2.0306048
• Molar Refractivity: 99.1926 cm^3
• Polarizability: 37.31052 Å^3
• Polar Surface Area: 100.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.74
• LOG S: -3.29
• Polar Surface Area: 100.55 Å^2
• Rotatable Bonds: 7