methyl 4-[2-(5-hydroxy-2-methoxyphenyl)-1H-imidazol-1-yl]benzoate

• ChemBase ID: 642360
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c1(c2c(ccc(c2)O)OC)n(c2ccc(C(=O)OC)cc2)ccn1
• Canonical SMILES: COC(=O)c1ccc(cc1)n1ccnc1c1cc(O)ccc1OC
• InChI: InChI=1S/C18H16N2O4/c1-23-16-8-7-14(21)11-15(16)17-19-9-10-20(17)13-5-3-12(4-6-13)18(22)24-2/h3-11,21H,1-2H3
• InChIKey: CCEZWMXTVXRVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(5-hydroxy-2-methoxyphenyl)-1H-imidazol-1-yl]benzoate
• IUPAC Traditional name: methyl 4-[2-(5-hydroxy-2-methoxyphenyl)imidazol-1-yl]benzoate
• Synonyms: methyl 4-[2-(5-hydroxy-2-methoxyphenyl)-1H-imidazol-1-yl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.52756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.041803
• LogD (pH = 7.4): 3.2953346
• Log P: 3.303421
• Molar Refractivity: 109.5774 cm^3
• Polarizability: 35.22339 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.69
• LOG S: -4.14
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5