3-{[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]methyl}-5-(furan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 528335
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(c2n(Cc3nc(on3)c3occc3)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H18N6O2/c1-2-3-6-14-19-10-12(20-14)16-18-7-8-23(16)11-15-21-17(25-22-15)13-5-4-9-24-13/h4-5,7-10H,2-3,6,11H2,1H3,(H,19,20)
• InChIKey: ILVNKYQPBBUIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]methyl}-5-(furan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-{[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]methyl}-5-(furan-2-yl)-1,2,4-oxadiazole
• Synonyms: 2'-butyl-1-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.676729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8095393
• LogD (pH = 7.4): 3.1497664
• Log P: 3.1564405
• Molar Refractivity: 112.0954 cm^3
• Polarizability: 35.164722 Å^3
• Polar Surface Area: 98.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.12
• LOG S: -3.48
• Polar Surface Area: 98.56 Å^2
• Rotatable Bonds: 7