N'-(2-ethoxyphenyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanediamide

• ChemBase ID: 445523
• Molecular Formular: C20H21N5O4
• Molecular Mass: 395.41184
• Monoisotopic Mass: 395.15935418
• SMILES: c1(nc(on1)CCNC(=O)CC(=O)Nc1c(OCC)cccc1)c1ncccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H21N5O4/c1-2-28-16-9-4-3-7-14(16)23-18(27)13-17(26)22-12-10-19-24-20(25-29-19)15-8-5-6-11-21-15/h3-9,11H,2,10,12-13H2,1H3,(H,22,26)(H,23,27)
• InChIKey: XNVQYWNSHSHMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.164318
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1452742
• LogD (pH = 7.4): 2.145267
• Log P: 2.1452742
• Molar Refractivity: 117.3331 cm^3
• Polarizability: 40.43535 Å^3
• Polar Surface Area: 119.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.35
• LOG S: -3.69
• Polar Surface Area: 119.24 Å^2
• Rotatable Bonds: 9