2-({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethan-1-ol

• ChemBase ID: 455225
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C18H20N4O2/c23-12-11-19-16-10-9-15(13-20-16)18-21-17(22-24-18)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-10,13,23H,4,7-8,11-12H2,(H,19,20)
• InChIKey: UDENKZHNJVZOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethanol
• Synonyms: 2-({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1415277
• LogD (pH = 7.4): 3.2591133
• Log P: 3.2608507
• Molar Refractivity: 104.9667 cm^3
• Polarizability: 35.222607 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.51
• LOG S: -4.56
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 8