methyl 3-({imidazo[1,2-a]pyridin-2-ylformamido}methyl)-5-[(2E)-3-phenylprop-2-enamido]benzoate

• ChemBase ID: 699086
• Molecular Formular: C26H22N4O4
• Molecular Mass: 454.47728
• Monoisotopic Mass: 454.1641052
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)/C=C/c2ccccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2nc3n(c2)cccc3)cc(c1)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C26H22N4O4/c1-34-26(33)20-13-19(16-27-25(32)22-17-30-12-6-5-9-23(30)29-22)14-21(15-20)28-24(31)11-10-18-7-3-2-4-8-18/h2-15,17H,16H2,1H3,(H,27,32)(H,28,31)/b11-10+
• InChIKey: XSUDNZGIINUMNV-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({imidazo[1,2-a]pyridin-2-ylformamido}methyl)-5-[(2E)-3-phenylprop-2-enamido]benzoate
• IUPAC Traditional name: methyl 3-({imidazo[1,2-a]pyridin-2-ylformamido}methyl)-5-[(2E)-3-phenylprop-2-enamido]benzoate
• Synonyms: methyl 3-{[(imidazo[1,2-a]pyridin-2-ylcarbonyl)amino]methyl}-5-{[(2E)-3-phenyl-2-propenoyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.923851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5402439
• LogD (pH = 7.4): 3.5447507
• Log P: 3.5448086
• Molar Refractivity: 131.4566 cm^3
• Polarizability: 48.12874 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.91
• LOG S: -7.24
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7