2-{1-[2-methoxy-1-(3-methylphenyl)-2-oxoethyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase ID: 526895
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: n1(c(c2c(C(=O)O)cccc2)ncc1)C(c1cc(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C(n1ccnc1c1ccccc1C(=O)O)c1cccc(c1)C
• InChI: InChI=1S/C20H18N2O4/c1-13-6-5-7-14(12-13)17(20(25)26-2)22-11-10-21-18(22)15-8-3-4-9-16(15)19(23)24/h3-12,17H,1-2H3,(H,23,24)
• InChIKey: MHRUZKRHPXMSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-methoxy-1-(3-methylphenyl)-2-oxoethyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[2-methoxy-1-(3-methylphenyl)-2-oxoethyl]imidazol-2-yl}benzoic acid
• Synonyms: 2-{1-[2-methoxy-1-(3-methylphenyl)-2-oxoethyl]-1H-imidazol-2-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0123916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4262938
• LogD (pH = 7.4): 1.1802412
• Log P: 2.5069299
• Molar Refractivity: 106.5201 cm^3
• Polarizability: 37.37989 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.18
• LOG S: -4.47
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6