N'-(2-ethoxyphenyl)-N-[(2-ethoxypyridin-3-yl)methyl]propanediamide

• ChemBase ID: 702796
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: C(=O)(Nc1c(OCC)cccc1)CC(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)CC(=O)Nc1ccccc1OCC
• InChI: InChI=1S/C19H23N3O4/c1-3-25-16-10-6-5-9-15(16)22-18(24)12-17(23)21-13-14-8-7-11-20-19(14)26-4-2/h5-11H,3-4,12-13H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: AJDBNOKDDPNQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-[(2-ethoxypyridin-3-yl)methyl]propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-[(2-ethoxypyridin-3-yl)methyl]propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[(2-ethoxypyridin-3-yl)methyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.163092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0188384
• LogD (pH = 7.4): 2.019435
• Log P: 2.0194497
• Molar Refractivity: 99.1768 cm^3
• Polarizability: 37.533764 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -3.48
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 9