2-chloro-4-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]phenol

• ChemBase ID: 456064
• Molecular Formular: C18H17ClN2O2
• Molecular Mass: 328.79278
• Monoisotopic Mass: 328.09785547
• SMILES: n1c(c(n(c1)CCCO)c1cc(c(cc1)O)Cl)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1ccc(c(c1)Cl)O)c1ccccc1
• InChI: InChI=1S/C18H17ClN2O2/c19-15-11-14(7-8-16(15)23)18-17(13-5-2-1-3-6-13)20-12-21(18)9-4-10-22/h1-3,5-8,11-12,22-23H,4,9-10H2
• InChIKey: SBHZWQBHXOKMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.818797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0930996
• LogD (pH = 7.4): 3.203813
• Log P: 3.349091
• Molar Refractivity: 91.6308 cm^3
• Polarizability: 37.605743 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -3.71
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5