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

• ChemBase ID: 791675
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(nc(c[nH]1)c1cc(c(cc1)OCC)OCC)c1c(nccc1)OC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c[nH]c(n1)c1cccnc1OC
• InChI: InChI=1S/C19H21N3O3/c1-4-24-16-9-8-13(11-17(16)25-5-2)15-12-21-18(22-15)14-7-6-10-20-19(14)23-3/h6-12H,4-5H2,1-3H3,(H,21,22)
• InChIKey: XLKSCNBOKRJZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.38506
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4568737
• LogD (pH = 7.4): 3.5289977
• Log P: 3.530009
• Molar Refractivity: 105.922 cm^3
• Polarizability: 38.719402 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.47
• LOG S: -5.49
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 7