2-(2,5-dimethoxyphenyl)-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 787194
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: c1(nc2c([nH]1)ccc(C#N)c2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2c([nH]1)ccc(c2)C#N)OC
• InChI: InChI=1S/C16H13N3O2/c1-20-11-4-6-15(21-2)12(8-11)16-18-13-5-3-10(9-17)7-14(13)19-16/h3-8H,1-2H3,(H,18,19)
• InChIKey: QZTNXOJOQPSLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)-1H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-(2,5-dimethoxyphenyl)-1H-benzimidazole-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.784586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8011646
• LogD (pH = 7.4): 2.8245614
• Log P: 2.825028
• Molar Refractivity: 88.7181 cm^3
• Polarizability: 31.799694 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -3.89
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 3