3-(propan-2-yl)-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole

• ChemBase ID: 673299
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: n1c(onc1C(C)C)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: CC(c1noc(n1)C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C13H20N4O/c1-8(2)11-15-13(18-16-11)10(5)17-7-6-14-12(17)9(3)4/h6-10H,1-5H3
• InChIKey: NPZQPUMDDKKYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 3-isopropyl-5-[1-(2-isopropylimidazol-1-yl)ethyl]-1,2,4-oxadiazole
• Synonyms: 3-isopropyl-5-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3545444
• LogD (pH = 7.4): 3.2443542
• Log P: 3.3812857
• Molar Refractivity: 70.427 cm^3
• Polarizability: 26.35131 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -2.44
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4