5-{1-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-1-yl]ethyl}-3-propyl-1,2,4-oxadiazole

• ChemBase ID: 643125
• Molecular Formular: C16H16ClFN4O
• Molecular Mass: 334.7758432
• Monoisotopic Mass: 334.09966705
• SMILES: c1(n(C(c2nc(no2)CCC)C)ccn1)c1c(Cl)cccc1F
• Canonical SMILES: CCCc1noc(n1)C(n1ccnc1c1c(F)cccc1Cl)C
• InChI: InChI=1S/C16H16ClFN4O/c1-3-5-13-20-16(23-21-13)10(2)22-9-8-19-15(22)14-11(17)6-4-7-12(14)18/h4,6-10H,3,5H2,1-2H3
• InChIKey: LWLYVLCAJGQXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-1-yl]ethyl}-3-propyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{1-[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]ethyl}-3-propyl-1,2,4-oxadiazole
• Synonyms: 5-{1-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-1-yl]ethyl}-3-propyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.377812
• LogD (pH = 7.4): 4.629106
• Log P: 4.6337304
• Molar Refractivity: 96.9342 cm^3
• Polarizability: 32.76689 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: 1.96
• LOG S: -3.31
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5