2-{4-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}-1H-1,3-benzodiazole

• ChemBase ID: 457736
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c1(n(c2ccc(c3nc4c([nH]3)cccc4)cc2)ccn1)C1COCC1
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)n1ccnc1C1COCC1
• InChI: InChI=1S/C20H18N4O/c1-2-4-18-17(3-1)22-19(23-18)14-5-7-16(8-6-14)24-11-10-21-20(24)15-9-12-25-13-15/h1-8,10-11,15H,9,12-13H2,(H,22,23)
• InChIKey: BWIUOROUJACEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{4-[2-(oxolan-3-yl)imidazol-1-yl]phenyl}-1H-1,3-benzodiazole
• Synonyms: 2-{4-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]phenyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.629169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3491733
• LogD (pH = 7.4): 3.2559803
• Log P: 3.302848
• Molar Refractivity: 116.4549 cm^3
• Polarizability: 39.310604 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.2
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3