2-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 616621
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1c(OCCn2cncc2)cccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)c1ccccc1OCCn1cncc1
• InChI: InChI=1S/C19H16N4O3/c24-19(25)13-5-6-15-16(11-13)22-18(21-15)14-3-1-2-4-17(14)26-10-9-23-8-7-20-12-23/h1-8,11-12H,9-10H2,(H,21,22)(H,24,25)
• InChIKey: HOTSTEBMEGRDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.88
• LOG S: -4.2
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 1.7354733
• LogD (pH = 7.4): 1.1561348
• Log P: 1.7655786
• Molar Refractivity: 105.73 cm^3
• Polarizability: 37.92908 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.9682312
• H Acceptors: 5
• H Donor: 2