5-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-1H-1,3-benzodiazole

• ChemBase ID: 825377
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: n1c(onc1CCOCC)c1cc2nc[nH]c2cc1
• Canonical SMILES: CCOCCc1noc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C13H14N4O2/c1-2-18-6-5-12-16-13(19-17-12)9-3-4-10-11(7-9)15-8-14-10/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)
• InChIKey: UAFVKVIDHNUTQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-1H-1,3-benzodiazole
• Synonyms: 5-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.411436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7198361
• LogD (pH = 7.4): 1.9600948
• Log P: 1.964595
• Molar Refractivity: 81.212 cm^3
• Polarizability: 28.012627 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -2.0
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5