1-{[4-(2H-1,3-benzodioxol-5-yl)phenyl]methyl}-1H-imidazole

• ChemBase ID: 359882
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: n1cn(cc1)Cc1ccc(c2cc3c(OCO3)cc2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C17H14N2O2/c1-3-14(4-2-13(1)10-19-8-7-18-11-19)15-5-6-16-17(9-15)21-12-20-16/h1-9,11H,10,12H2
• InChIKey: RIKGVHYOBJFYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2H-1,3-benzodioxol-5-yl)phenyl]methyl}-1H-imidazole
• IUPAC Traditional name: 1-{[4-(2H-1,3-benzodioxol-5-yl)phenyl]methyl}imidazole
• Synonyms: 1-[4-(1,3-benzodioxol-5-yl)benzyl]-1H-imidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.08
• LOG S: -3.86
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 79.4252 cm^3
• Polarizability: 31.921173 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5452204
• LogD (pH = 7.4): 3.0098195
• Log P: 3.0733838