2-ethoxy-4-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]phenol

• ChemBase ID: 360990
• Molecular Formular: C16H14N6O2
• Molecular Mass: 322.32136
• Monoisotopic Mass: 322.11782372
• SMILES: c1(nc2c([nH]1)ccc(n1nnnc1)c2)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)c1nc2c([nH]1)ccc(c2)n1cnnn1
• InChI: InChI=1S/C16H14N6O2/c1-2-24-15-7-10(3-6-14(15)23)16-18-12-5-4-11(8-13(12)19-16)22-9-17-20-21-22/h3-9,23H,2H2,1H3,(H,18,19)
• InChIKey: NLPCTJRVQIAZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]phenol
• IUPAC Traditional name: 2-ethoxy-4-[5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]phenol
• Synonyms: 2-ethoxy-4-[5-(1H-tetrazol-1-yl)-1H-benzimidazol-2-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.614664
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0934572
• LogD (pH = 7.4): 2.2128007
• Log P: 2.21727
• Molar Refractivity: 100.1977 cm^3
• Polarizability: 35.19898 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.9
• LOG S: -4.03
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4