3-{1-[2-(3-methoxyphenyl)ethyl]-1H-imidazol-2-yl}phenol

• ChemBase ID: 622771
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: c1(n(ccn1)CCc1cc(OC)ccc1)c1cc(O)ccc1
• Canonical SMILES: COc1cccc(c1)CCn1ccnc1c1cccc(c1)O
• InChI: InChI=1S/C18H18N2O2/c1-22-17-7-2-4-14(12-17)8-10-20-11-9-19-18(20)15-5-3-6-16(21)13-15/h2-7,9,11-13,21H,8,10H2,1H3
• InChIKey: UXYDREDFENRHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(3-methoxyphenyl)ethyl]-1H-imidazol-2-yl}phenol
• IUPAC Traditional name: 3-{1-[2-(3-methoxyphenyl)ethyl]imidazol-2-yl}phenol
• Synonyms: 3-{1-[2-(3-methoxyphenyl)ethyl]-1H-imidazol-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.526544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0844843
• LogD (pH = 7.4): 3.6324875
• Log P: 3.65512
• Molar Refractivity: 96.8228 cm^3
• Polarizability: 33.661057 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -3.55
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5