3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenol

• ChemBase ID: 624274
• Molecular Formular: C22H16N4O2
• Molecular Mass: 368.38804
• Monoisotopic Mass: 368.12732577
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(O)ccc1)Cc1cc2c(non2)cc1
• Canonical SMILES: Oc1cccc(c1)c1n(cnc1c1ccccc1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C22H16N4O2/c27-18-8-4-7-17(12-18)22-21(16-5-2-1-3-6-16)23-14-26(22)13-15-9-10-19-20(11-15)25-28-24-19/h1-12,14,27H,13H2
• InChIKey: QFCGFXJAQALJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenol
• IUPAC Traditional name: 3-[3-(2,1,3-benzoxadiazol-5-ylmethyl)-5-phenylimidazol-4-yl]phenol
• Synonyms: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.676963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2288923
• LogD (pH = 7.4): 4.443556
• Log P: 4.4496846
• Molar Refractivity: 106.3577 cm^3
• Polarizability: 43.72535 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: 4.5
• LOG S: -5.15
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 4