N-(2-ethoxyphenyl)-N'-{2-[(pyridin-3-yl)amino]ethyl}propanediamide

• ChemBase ID: 487953
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(Nc1c(OCC)cccc1)CC(=O)NCCNc1cnccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCNc1cccnc1
• InChI: InChI=1S/C18H22N4O3/c1-2-25-16-8-4-3-7-15(16)22-18(24)12-17(23)21-11-10-20-14-6-5-9-19-13-14/h3-9,13,20H,2,10-12H2,1H3,(H,21,23)(H,22,24)
• InChIKey: UYEIYQWROTTXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyphenyl)-N'-{2-[(pyridin-3-yl)amino]ethyl}propanediamide
• IUPAC Traditional name: N-(2-ethoxyphenyl)-N'-[2-(pyridin-3-ylamino)ethyl]propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[2-(pyridin-3-ylamino)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.164484
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.49939197
• LogD (pH = 7.4): 0.77049184
• Log P: 0.77588135
• Molar Refractivity: 97.3217 cm^3
• Polarizability: 36.151283 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.62
• LOG S: -3.08
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 9