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

• ChemBase ID: 492333
• Molecular Formular: C19H17ClN4O
• Molecular Mass: 352.81748
• Monoisotopic Mass: 352.10908886
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)c1c(OCCCn2cncc2)cccc1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)c1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C19H17ClN4O/c20-14-6-7-16-17(12-14)23-19(22-16)15-4-1-2-5-18(15)25-11-3-9-24-10-8-21-13-24/h1-2,4-8,10,12-13H,3,9,11H2,(H,22,23)
• InChIKey: ZZWQFLRUARJMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.815931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0879314
• LogD (pH = 7.4): 3.627695
• Log P: 3.6975343
• Molar Refractivity: 108.144 cm^3
• Polarizability: 39.315926 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: 3.98
• LOG S: -5.17
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6