methyl 2-(1H-imidazol-2-yl)-3,5-dimethoxybenzoate

• ChemBase ID: 714029
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1(c(C(=O)OC)cc(cc1OC)OC)c1ncc[nH]1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)OC)c1[nH]ccn1
• InChI: InChI=1S/C13H14N2O4/c1-17-8-6-9(13(16)19-3)11(10(7-8)18-2)12-14-4-5-15-12/h4-7H,1-3H3,(H,14,15)
• InChIKey: XBURRGUCLHNSCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1H-imidazol-2-yl)-3,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-(1H-imidazol-2-yl)-3,5-dimethoxybenzoate
• Synonyms: methyl 2-(1H-imidazol-2-yl)-3,5-dimethoxybenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.014541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1490512
• LogD (pH = 7.4): 1.5573912
• Log P: 1.5676805
• Molar Refractivity: 79.0661 cm^3
• Polarizability: 26.892906 Å^3
• Polar Surface Area: 73.44 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: 1.03
• LOG S: -1.99
• Polar Surface Area: 73.44 Å^2
• Rotatable Bonds: 5