2-(2-butyl-1H-imidazol-4-yl)-1-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-imidazole

• ChemBase ID: 850475
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c1(c2n([C@@H]3[C@H](COC3)OCC)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1[C@H]1COC[C@@H]1OCC
• InChI: InChI=1S/C16H24N4O2/c1-3-5-6-15-18-9-12(19-15)16-17-7-8-20(16)13-10-21-11-14(13)22-4-2/h7-9,13-14H,3-6,10-11H2,1-2H3,(H,18,19)/t13-,14-/m0/s1
• InChIKey: IIXTWKVAGMXNJQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butyl-1H-imidazol-4-yl)-1-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-imidazole
• IUPAC Traditional name: 2-(2-butyl-1H-imidazol-4-yl)-1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazole
• Synonyms: 2'-butyl-1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9534068
• LogD (pH = 7.4): 2.2876177
• Log P: 2.2942064
• Molar Refractivity: 94.0705 cm^3
• Polarizability: 33.147877 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.62
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7