5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115805
• Molecular Formular: C10H17N3O
• Molecular Mass: 195.26148
• Monoisotopic Mass: 195.13716218
• SMILES: o1c(nnc1CCC1CCCCC1)N
• Canonical SMILES: Nc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C10H17N3O/c11-10-13-12-9(14-10)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H2,11,13)
• InChIKey: AFQQVYSKSDXXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09807066
• PubChem SID: 162100941
• PubChem CID: 20115801

CALCULATED PROPERTIES

• Acid pKa: 12.949698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6797462
• LogD (pH = 7.4): 1.6797456
• Log P: 1.6797467
• Molar Refractivity: 55.9763 cm^3
• Polarizability: 20.519176 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.111

Product Information

• Purity: 95+%