2-(2H-1,3-benzodioxol-5-yl)-1-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1H-imidazole

• ChemBase ID: 458494
• Molecular Formular: C20H16N4O2
• Molecular Mass: 344.36664
• Monoisotopic Mass: 344.12732577
• SMILES: n1(c(ncc1)c1cc2c(OCO2)cc1)Cc1c(n2cncc2)cccc1
• Canonical SMILES: c1ccc(c(c1)Cn1ccnc1c1ccc2c(c1)OCO2)n1ccnc1
• InChI: InChI=1S/C20H16N4O2/c1-2-4-17(24-9-7-21-13-24)16(3-1)12-23-10-8-22-20(23)15-5-6-18-19(11-15)26-14-25-18/h1-11,13H,12,14H2
• InChIKey: UTDSEJWTGHSFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-{[2-(imidazol-1-yl)phenyl]methyl}imidazole
• Synonyms: 2-(1,3-benzodioxol-5-yl)-1-[2-(1H-imidazol-1-yl)benzyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1608477
• LogD (pH = 7.4): 3.16177
• Log P: 3.2140932
• Molar Refractivity: 117.339 cm^3
• Polarizability: 38.315018 Å^3
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.45
• LOG S: -3.8
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 4