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

• ChemBase ID: 541596
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: n1c(noc1c1cnc(NCCCCO)cc1)c1cc(Cl)ccc1
• Canonical SMILES: OCCCCNc1ccc(cn1)c1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H17ClN4O2/c18-14-5-3-4-12(10-14)16-21-17(24-22-16)13-6-7-15(20-11-13)19-8-1-2-9-23/h3-7,10-11,23H,1-2,8-9H2,(H,19,20)
• InChIKey: LNGRPQMOUCNSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972558
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4462748
• LogD (pH = 7.4): 3.568564
• Log P: 3.5703816
• Molar Refractivity: 116.1443 cm^3
• Polarizability: 36.092842 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.43
• LOG S: -5.5
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 7