4-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

• ChemBase ID: 363694
• Molecular Formular: C16H10N8O2
• Molecular Mass: 346.303
• Monoisotopic Mass: 346.0926716
• SMILES: c1(c2n(c3ccc(Oc4nnn[nH]4)cc3)ccn2)c2c(non2)ccc1
• Canonical SMILES: n1nnc([nH]1)Oc1ccc(cc1)n1ccnc1c1cccc2c1non2
• InChI: InChI=1S/C16H10N8O2/c1-2-12(14-13(3-1)20-26-21-14)15-17-8-9-24(15)10-4-6-11(7-5-10)25-16-18-22-23-19-16/h1-9H,(H,18,19,22,23)
• InChIKey: KGRIKENJNUEJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]imidazol-2-yl}-2,1,3-benzoxadiazole
• Synonyms: 4-{1-[4-(1H-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.93562233
• Log P: 0.08179403
• Molar Refractivity: 113.1595 cm^3
• Polarizability: 35.73623 Å^3
• Polar Surface Area: 120.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.6588556
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7065961

供应商提供(Chembridge)

• Log P: 2.97
• LOG S: -4.25
• Polar Surface Area: 120.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 8
• H Donor: 1