N-(2-ethoxyphenyl)-N'-[2-(pyridin-4-ylformamido)ethyl]propanediamide

• ChemBase ID: 439971
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: C(=O)(Nc1c(OCC)cccc1)CC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C19H22N4O4/c1-2-27-16-6-4-3-5-15(16)23-18(25)13-17(24)21-11-12-22-19(26)14-7-9-20-10-8-14/h3-10H,2,11-13H2,1H3,(H,21,24)(H,22,26)(H,23,25)
• InChIKey: MXJUZDHJSUBERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyphenyl)-N'-[2-(pyridin-4-ylformamido)ethyl]propanediamide
• IUPAC Traditional name: N-(2-ethoxyphenyl)-N'-[2-(pyridin-4-ylformamido)ethyl]propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[2-(isonicotinoylamino)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.159753
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.37426865
• LogD (pH = 7.4): 0.37737253
• Log P: 0.37741956
• Molar Refractivity: 101.103 cm^3
• Polarizability: 37.873753 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.81
• LOG S: -2.6
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 9