methyl 3-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethoxy}benzoate

• ChemBase ID: 665638
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(c2n(ccn2)CCOc2cc(C(=O)OC)ccc2)c(nc[nH]1)C
• Canonical SMILES: COC(=O)c1cccc(c1)OCCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C17H18N4O3/c1-12-15(20-11-19-12)16-18-6-7-21(16)8-9-24-14-5-3-4-13(10-14)17(22)23-2/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)
• InChIKey: YXZBQMSJYGBNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethoxy}benzoate
• IUPAC Traditional name: methyl 3-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethoxy}benzoate
• Synonyms: methyl 3-[2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)ethoxy]benzoate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.18887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1176667
• LogD (pH = 7.4): 1.6697237
• Log P: 1.6836499
• Molar Refractivity: 99.0124 cm^3
• Polarizability: 34.286816 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -3.62