4-(3,4-diethoxyphenyl)-2-(oxolan-3-yl)-1H-imidazole

• ChemBase ID: 569166
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: n1c([nH]cc1c1cc(c(cc1)OCC)OCC)C1COCC1
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c[nH]c(n1)C1COCC1
• InChI: InChI=1S/C17H22N2O3/c1-3-21-15-6-5-12(9-16(15)22-4-2)14-10-18-17(19-14)13-7-8-20-11-13/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,18,19)
• InChIKey: VJJVBKTURVNGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-diethoxyphenyl)-2-(oxolan-3-yl)-1H-imidazole
• IUPAC Traditional name: 4-(3,4-diethoxyphenyl)-2-(oxolan-3-yl)-1H-imidazole
• Synonyms: 4-(3,4-diethoxyphenyl)-2-(tetrahydrofuran-3-yl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.681759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9982734
• LogD (pH = 7.4): 2.527069
• Log P: 2.5415342
• Molar Refractivity: 84.637 cm^3
• Polarizability: 34.059105 Å^3
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.67
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 6