4-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

• ChemBase ID: 850534
• Molecular Formular: C14H12N6O2
• Molecular Mass: 296.28408
• Monoisotopic Mass: 296.10217365
• SMILES: c1(c2n(Cc3nc(on3)CC)ccn2)c2c(non2)ccc1
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1cccc2c1non2
• InChI: InChI=1S/C14H12N6O2/c1-2-12-16-11(18-21-12)8-20-7-6-15-14(20)9-4-3-5-10-13(9)19-22-17-10/h3-7H,2,8H2,1H3
• InChIKey: KPWCRXCOHBHJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}-2,1,3-benzoxadiazole
• Synonyms: 4-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1344094
• LogD (pH = 7.4): 2.4915185
• Log P: 2.4993784
• Molar Refractivity: 88.8949 cm^3
• Polarizability: 30.148972 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.2
• LOG S: -2.39
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 4