methyl 3-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-4-methoxybenzoate

• ChemBase ID: 327890
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(n(c2cc(C(=O)OC)ccc2OC)ccn1)c1n(ccn1)CC
• Canonical SMILES: COC(=O)c1ccc(c(c1)n1ccnc1c1nccn1CC)OC
• InChI: InChI=1S/C17H18N4O3/c1-4-20-9-7-18-15(20)16-19-8-10-21(16)13-11-12(17(22)24-3)5-6-14(13)23-2/h5-11H,4H2,1-3H3
• InChIKey: HUGONCRECPADLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-[2-(1-ethylimidazol-2-yl)imidazol-1-yl]-4-methoxybenzoate
• Synonyms: methyl 3-(1'-ethyl-1H,1'H-2,2'-biimidazol-1-yl)-4-methoxybenzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3585026
• LogD (pH = 7.4): 2.4452968
• Log P: 2.4465451
• Molar Refractivity: 120.162 cm^3
• Polarizability: 34.37584 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.46
• LOG S: -4.54
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 6