2-{2-[3-(1H-imidazol-1-yl)propoxy]phenyl}-6,7-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 529770
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1([nH]c2c(n1)ccc(c2C)C)c1c(OCCCn2cncc2)cccc1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)c1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C21H22N4O/c1-15-8-9-18-20(16(15)2)24-21(23-18)17-6-3-4-7-19(17)26-13-5-11-25-12-10-22-14-25/h3-4,6-10,12,14H,5,11,13H2,1-2H3,(H,23,24)
• InChIKey: ZEBYVWHGITYWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(1H-imidazol-1-yl)propoxy]phenyl}-6,7-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[3-(imidazol-1-yl)propoxy]phenyl}-4,5-dimethyl-3H-1,3-benzodiazole
• Synonyms: 2-{2-[3-(1H-imidazol-1-yl)propoxy]phenyl}-6,7-dimethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.733622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2386527
• LogD (pH = 7.4): 4.04467
• Log P: 4.1203322
• Molar Refractivity: 113.4216 cm^3
• Polarizability: 41.02048 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.15
• LOG S: -5.27
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6