2-{2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]phenyl}ethan-1-ol

• ChemBase ID: 451403
• Molecular Formular: C17H14N4O2
• Molecular Mass: 306.31866
• Monoisotopic Mass: 306.11167571
• SMILES: c1(c2n(c3c(CCO)cccc3)ccn2)c2c(non2)ccc1
• Canonical SMILES: OCCc1ccccc1n1ccnc1c1cccc2c1non2
• InChI: InChI=1S/C17H14N4O2/c22-11-8-12-4-1-2-7-15(12)21-10-9-18-17(21)13-5-3-6-14-16(13)20-23-19-14/h1-7,9-10,22H,8,11H2
• InChIKey: DYMDRNMQPPBHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]phenyl}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(2,1,3-benzoxadiazol-4-yl)imidazol-1-yl]phenyl}ethanol
• Synonyms: 2-{2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]phenyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.860491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3976233
• LogD (pH = 7.4): 2.6283383
• Log P: 2.6325147
• Molar Refractivity: 106.7557 cm^3
• Polarizability: 34.571636 Å^3
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -4.03
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 4