2-(2,4-dimethoxyphenyl)-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 627544
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: c1(nc2c([nH]1)ccc(C#N)c2)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc2c([nH]1)ccc(c2)C#N
• InChI: InChI=1S/C16H13N3O2/c1-20-11-4-5-12(15(8-11)21-2)16-18-13-6-3-10(9-17)7-14(13)19-16/h3-8H,1-2H3,(H,18,19)
• InChIKey: OEDMXYZTZMDFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethoxyphenyl)-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-(2,4-dimethoxyphenyl)-1H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-(2,4-dimethoxyphenyl)-1H-benzimidazole-5-carbonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

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

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.933108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7960188
• LogD (pH = 7.4): 2.8245378
• Log P: 2.825028
• Molar Refractivity: 88.7181 cm^3
• Polarizability: 31.796827 Å^3
• Polar Surface Area: 70.93 Å^2