2-{5-[2-(oxolan-3-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 343001
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: n1(c(ncc1)C1COCC1)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)n1ccnc1C1COCC1
• InChI: InChI=1S/C16H18N4O2/c21-7-6-19-11-18-14-9-13(1-2-15(14)19)20-5-4-17-16(20)12-3-8-22-10-12/h1-2,4-5,9,11-12,21H,3,6-8,10H2
• InChIKey: KHDIPYXRQQOOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(oxolan-3-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[2-(oxolan-3-yl)imidazol-1-yl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-{5-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]-1H-benzimidazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2353554
• LogD (pH = 7.4): 0.76221067
• Log P: 0.8116519
• Molar Refractivity: 92.5423 cm^3
• Polarizability: 33.19804 Å^3
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.07
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 4