2-{2-[4-(1H-imidazol-1-yl)butoxy]phenyl}-6-methyl-1H-1,3-benzodiazole

• ChemBase ID: 491625
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(nc2c([nH]1)cc(cc2)C)c1c(OCCCCn2cncc2)cccc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)c1ccccc1OCCCCn1cncc1
• InChI: InChI=1S/C21H22N4O/c1-16-8-9-18-19(14-16)24-21(23-18)17-6-2-3-7-20(17)26-13-5-4-11-25-12-10-22-15-25/h2-3,6-10,12,14-15H,4-5,11,13H2,1H3,(H,23,24)
• InChIKey: SAEBBZALVWLDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(1H-imidazol-1-yl)butoxy]phenyl}-6-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[4-(imidazol-1-yl)butoxy]phenyl}-5-methyl-3H-1,3-benzodiazole
• Synonyms: 2-{2-[4-(1H-imidazol-1-yl)butoxy]phenyl}-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.390381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4592462
• LogD (pH = 7.4): 4.0535574
• Log P: 4.124274
• Molar Refractivity: 113.025 cm^3
• Polarizability: 41.102654 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.98
• LOG S: -5.12
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7