2-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-4-methoxyphenol

• ChemBase ID: 364985
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(nc(c[nH]1)c1cc(c(cc1)OCC)OCC)c1c(ccc(c1)OC)O
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c[nH]c(n1)c1cc(OC)ccc1O
• InChI: InChI=1S/C20H22N2O4/c1-4-25-18-9-6-13(10-19(18)26-5-2)16-12-21-20(22-16)15-11-14(24-3)7-8-17(15)23/h6-12,23H,4-5H2,1-3H3,(H,21,22)
• InChIKey: WUPFJJZYFBJPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-4-methoxyphenol
• IUPAC Traditional name: 2-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-4-methoxyphenol
• Synonyms: 2-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105499
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7439613
• LogD (pH = 7.4): 3.8395534
• Log P: 3.8496585
• Molar Refractivity: 109.7463 cm^3
• Polarizability: 40.208958 Å^3
• Polar Surface Area: 76.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.47
• LOG S: -5.88
• Polar Surface Area: 76.6 Å^2
• Rotatable Bonds: 7