1-{4-[2-(3-chloro-4-hydroxyphenyl)-1H-imidazol-1-yl]phenyl}ethan-1-one

• ChemBase ID: 431007
• Molecular Formular: C17H13ClN2O2
• Molecular Mass: 312.75032
• Monoisotopic Mass: 312.06655535
• SMILES: c1(n(c2ccc(C(=O)C)cc2)ccn1)c1cc(c(cc1)O)Cl
• Canonical SMILES: CC(=O)c1ccc(cc1)n1ccnc1c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H13ClN2O2/c1-11(21)12-2-5-14(6-3-12)20-9-8-19-17(20)13-4-7-16(22)15(18)10-13/h2-10,22H,1H3
• InChIKey: YESJJVSIKPADGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(3-chloro-4-hydroxyphenyl)-1H-imidazol-1-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(3-chloro-4-hydroxyphenyl)imidazol-1-yl]phenyl}ethanone
• Synonyms: 1-{4-[2-(3-chloro-4-hydroxyphenyl)-1H-imidazol-1-yl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.259952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1570976
• LogD (pH = 7.4): 3.1847856
• Log P: 3.3570406
• Molar Refractivity: 106.2965 cm^3
• Polarizability: 33.89965 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.26
• LOG S: -4.54
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3