2,5-dichloro-3-[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase ID: 86763
• Molecular Formular: C20H21Cl2N3O
• Molecular Mass: 390.30624
• Monoisotopic Mass: 389.10616767
• SMILES: n1c(c2c(ncc(c2)Cl)Cl)onc1c1ccc(cc1)CCCCCCC
• Canonical SMILES: CCCCCCCc1ccc(cc1)c1noc(n1)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C20H21Cl2N3O/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)19-24-20(26-25-19)17-12-16(21)13-23-18(17)22/h8-13H,2-7H2,1H3
• InChIKey: APVVNWNPINAYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC Traditional name: 2,5-dichloro-3-[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]pyridine
• Synonyms: 5-(2,5-dichloro-3-pyridyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00275044
• PubChem SID: 162073879
• PubChem CID: 2800155

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.4095697
• LogD (pH = 7.4): 7.4095697
• Log P: 7.4095697
• Molar Refractivity: 128.348 cm^3
• Polarizability: 41.742462 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false