4-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]phenol

• ChemBase ID: 268831
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1c(noc1CCC1CCCC1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1noc(n1)CCC1CCCC1
• InChI: InChI=1S/C15H18N2O2/c18-13-8-6-12(7-9-13)15-16-14(19-17-15)10-5-11-3-1-2-4-11/h6-9,11,18H,1-5,10H2
• InChIKey: UTDZVAATRIONED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]phenol
• IUPAC Traditional name: 4-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]phenol
• Synonyms: 4-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]phenol

Database IDs

• MDL Number: MFCD12636435
• PubChem SID: 164324741
• PubChem CID: 28942038

CALCULATED PROPERTIES

• Acid pKa: 8.992039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2448125
• LogD (pH = 7.4): 4.2340293
• Log P: 4.2449517
• Molar Refractivity: 84.2841 cm^3
• Polarizability: 28.395964 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.07

Product Information

• Purity: 95%