2-(oxolan-3-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 411048
• Molecular Formular: C12H12N6O
• Molecular Mass: 256.26328
• Monoisotopic Mass: 256.10725903
• SMILES: c1(nc2c([nH]1)ccc(n1nnnc1)c2)C1COCC1
• Canonical SMILES: C1OCC(C1)c1[nH]c2c(n1)cc(cc2)n1cnnn1
• InChI: InChI=1S/C12H12N6O/c1-2-10-11(5-9(1)18-7-13-16-17-18)15-12(14-10)8-3-4-19-6-8/h1-2,5,7-8H,3-4,6H2,(H,14,15)
• InChIKey: FJKVHTJKWWFTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-3-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(oxolan-3-yl)-5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(tetrahydrofuran-3-yl)-5-(1H-tetrazol-1-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6555605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18028437
• LogD (pH = 7.4): 0.5445919
• Log P: 0.55233765
• Molar Refractivity: 70.3398 cm^3
• Polarizability: 27.2214 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -1.62
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 2