2-{2-[2-(quinolin-4-yl)-1H-imidazol-1-yl]phenyl}ethan-1-ol

• ChemBase ID: 794776
• Molecular Formular: C20H17N3O
• Molecular Mass: 315.36848
• Monoisotopic Mass: 315.13716218
• SMILES: c1(n(c2c(CCO)cccc2)ccn1)c1c2c(ncc1)cccc2
• Canonical SMILES: OCCc1ccccc1n1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C20H17N3O/c24-14-10-15-5-1-4-8-19(15)23-13-12-22-20(23)17-9-11-21-18-7-3-2-6-16(17)18/h1-9,11-13,24H,10,14H2
• InChIKey: NBBSLQCJMMUSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(quinolin-4-yl)-1H-imidazol-1-yl]phenyl}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(quinolin-4-yl)imidazol-1-yl]phenyl}ethanol
• Synonyms: 2-[2-(2-quinolin-4-yl-1H-imidazol-1-yl)phenyl]ethanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.860905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0857463
• LogD (pH = 7.4): 3.4325197
• Log P: 3.4401467
• Molar Refractivity: 114.6002 cm^3
• Polarizability: 38.64669 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -4.63
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4