2-{2-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]phenoxy}acetamide

• ChemBase ID: 489487
• Molecular Formular: C16H13N7O2
• Molecular Mass: 335.32012
• Monoisotopic Mass: 335.11307269
• SMILES: c1(nc2c([nH]1)ccc(n1nnnc1)c2)c1c(OCC(=O)N)cccc1
• Canonical SMILES: NC(=O)COc1ccccc1c1nc2c([nH]1)ccc(c2)n1cnnn1
• InChI: InChI=1S/C16H13N7O2/c17-15(24)8-25-14-4-2-1-3-11(14)16-19-12-6-5-10(7-13(12)20-16)23-9-18-21-22-23/h1-7,9H,8H2,(H2,17,24)(H,19,20)
• InChIKey: ITKMUOSYQWHBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-{2-[5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]phenoxy}acetamide
• Synonyms: 2-{2-[5-(1H-tetrazol-1-yl)-1H-benzimidazol-2-yl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6724415
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7682334
• LogD (pH = 7.4): 0.83413327
• Log P: 0.835068
• Molar Refractivity: 101.375 cm^3
• Polarizability: 35.80705 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.98
• LOG S: -2.48
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 5