3-{5-[4-(propan-2-yl)phenoxymethyl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 191689
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1c(noc1COc1ccc(cc1)C(C)C)c1cnccc1
• Canonical SMILES: CC(c1ccc(cc1)OCc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H17N3O2/c1-12(2)13-5-7-15(8-6-13)21-11-16-19-17(20-22-16)14-4-3-9-18-10-14/h3-10,12H,11H2,1-2H3
• InChIKey: DPNUKEVDPQWWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[4-(propan-2-yl)phenoxymethyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC Traditional name: 3-[5-(4-isopropylphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyridine

Database IDs

• PubChem SID: 164247599
• PubChem CID: 798241

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8335602
• LogD (pH = 7.4): 3.8392553
• Log P: 3.8393285
• Molar Refractivity: 94.5219 cm^3
• Polarizability: 32.375988 Å^3
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds