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

• ChemBase ID: 86762
• Molecular Formular: C14H9Cl2N3O2
• Molecular Mass: 322.14616
• Monoisotopic Mass: 321.0071819
• SMILES: n1c(c2c(ncc(c2)Cl)Cl)onc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C14H9Cl2N3O2/c1-20-10-4-2-8(3-5-10)13-18-14(21-19-13)11-6-9(15)7-17-12(11)16/h2-7H,1H3
• InChIKey: XKLCPHSVDOPZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275042
• PubChem SID: 162073878
• PubChem CID: 2800150

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1922436
• LogD (pH = 7.4): 4.1922436
• Log P: 4.1922436
• Molar Refractivity: 102.164 cm^3
• Polarizability: 31.488739 Å^3
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true