methyl 8-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]octanoate

• ChemBase ID: 86375
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: n1c(CCCCCCCC(=O)OC)onc1c1ncccc1
• Canonical SMILES: COC(=O)CCCCCCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H21N3O3/c1-21-15(20)11-6-4-2-3-5-10-14-18-16(19-22-14)13-9-7-8-12-17-13/h7-9,12H,2-6,10-11H2,1H3
• InChIKey: WIQGRZSBZRKBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]octanoate
• IUPAC Traditional name: methyl 8-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]octanoate
• Synonyms: methyl 8-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)octanoate

Database IDs

• MDL Number: MFCD01765237
• PubChem SID: 162073491
• PubChem CID: 44119081

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4926412
• LogD (pH = 7.4): 3.4926412
• Log P: 3.4926412
• Molar Refractivity: 92.6644 cm^3
• Polarizability: 32.101925 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true