2-chloro-4-[1-(2-hydroxy-2-phenylethyl)-1H-imidazol-2-yl]phenol

• ChemBase ID: 408773
• Molecular Formular: C17H15ClN2O2
• Molecular Mass: 314.7662
• Monoisotopic Mass: 314.08220541
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)Cl)CC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)Cn1ccnc1c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H15ClN2O2/c18-14-10-13(6-7-15(14)21)17-19-8-9-20(17)11-16(22)12-4-2-1-3-5-12/h1-10,16,21-22H,11H2
• InChIKey: QCSXBPDVQUVYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[1-(2-hydroxy-2-phenylethyl)-1H-imidazol-2-yl]phenol
• IUPAC Traditional name: 2-chloro-4-[1-(2-hydroxy-2-phenylethyl)imidazol-2-yl]phenol
• Synonyms: 2-chloro-4-[1-(2-hydroxy-2-phenylethyl)-1H-imidazol-2-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.67603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8878772
• LogD (pH = 7.4): 3.2592175
• Log P: 3.3331077
• Molar Refractivity: 96.3719 cm^3
• Polarizability: 33.702614 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.23
• LOG S: -3.67
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4