2-(2,3-dimethoxyphenyl)-1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazole

• ChemBase ID: 734047
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(c2c(c(OC)ccc2)OC)n(ccn1)CCn1cncc1
• Canonical SMILES: COc1c(OC)cccc1c1nccn1CCn1cncc1
• InChI: InChI=1S/C16H18N4O2/c1-21-14-5-3-4-13(15(14)22-2)16-18-7-9-20(16)11-10-19-8-6-17-12-19/h3-9,12H,10-11H2,1-2H3
• InChIKey: GDTFMUSHKDMYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)-1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(2,3-dimethoxyphenyl)-1-[2-(imidazol-1-yl)ethyl]imidazole
• Synonyms: 2-(2,3-dimethoxyphenyl)-1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7516688
• LogD (pH = 7.4): 1.6177505
• Log P: 1.6948065
• Molar Refractivity: 93.878 cm^3
• Polarizability: 32.37773 Å^3
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -2.38
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 6