2-{2-[2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 846480
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(c2n(ccn2)CCc2nc3c([nH]2)cccc3)c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1c1nccn1CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H18N4O3/c1-25-16-11-18-17(26-12-27-18)10-13(16)20-21-7-9-24(20)8-6-19-22-14-4-2-3-5-15(14)23-19/h2-5,7,9-11H,6,8,12H2,1H3,(H,22,23)
• InChIKey: WPCTYDPUORPRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[2-(6-methoxy-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• Synonyms: 2-{2-[2-(6-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.438652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8502293
• LogD (pH = 7.4): 2.860124
• Log P: 2.8896947
• Molar Refractivity: 108.7907 cm^3
• Polarizability: 39.82293 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -3.75
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 5