5-[4-(cyclopentyloxy)phenyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115785
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: o1c(nnc1N)c1ccc(OC2CCCC2)cc1
• Canonical SMILES: Nc1nnc(o1)c1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C13H15N3O2/c14-13-16-15-12(18-13)9-5-7-11(8-6-9)17-10-3-1-2-4-10/h5-8,10H,1-4H2,(H2,14,16)
• InChIKey: FTBKOPMIEVPXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(cyclopentyloxy)phenyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[4-(cyclopentyloxy)phenyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[4-(cyclopentyloxy)phenyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD16652947
• PubChem SID: 162100432
• PubChem CID: 49657830

CALCULATED PROPERTIES

• Acid pKa: 12.985211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0318103
• LogD (pH = 7.4): 2.0318093
• Log P: 2.0318105
• Molar Refractivity: 79.1353 cm^3
• Polarizability: 26.006857 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.717

Product Information

• Purity: 95+%