methyl 3-({imidazo[1,2-a]pyridin-2-ylformamido}methyl)-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase ID: 485562
• Molecular Formular: C23H20N4O4S
• Molecular Mass: 448.4943
• Monoisotopic Mass: 448.12052614
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc2cscc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2nc3n(c2)cccc3)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C23H20N4O4S/c1-31-23(30)17-8-16(9-18(11-17)25-21(28)10-15-5-7-32-14-15)12-24-22(29)19-13-27-6-3-2-4-20(27)26-19/h2-9,11,13-14H,10,12H2,1H3,(H,24,29)(H,25,28)
• InChIKey: XABJDPIOWQZGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({imidazo[1,2-a]pyridin-2-ylformamido}methyl)-5-[2-(thiophen-3-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-({imidazo[1,2-a]pyridin-2-ylformamido}methyl)-5-[2-(thiophen-3-yl)acetamido]benzoate
• Synonyms: methyl 3-{[(imidazo[1,2-a]pyridin-2-ylcarbonyl)amino]methyl}-5-[(3-thienylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.460375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7955937
• LogD (pH = 7.4): 2.8001
• Log P: 2.8001583
• Molar Refractivity: 122.8681 cm^3
• Polarizability: 45.152134 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: 3.59
• LOG S: -6.92
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7