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

• ChemBase ID: 372944
• Molecular Formular: C19H20N4O5S
• Molecular Mass: 416.4509
• Monoisotopic Mass: 416.11544076
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCc1cc(C(=O)OC)cc(NS(=O)(=O)CC)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2nc3n(c2)cccc3)cc(c1)NS(=O)(=O)CC
• InChI: InChI=1S/C19H20N4O5S/c1-3-29(26,27)22-15-9-13(8-14(10-15)19(25)28-2)11-20-18(24)16-12-23-7-5-4-6-17(23)21-16/h4-10,12,22H,3,11H2,1-2H3,(H,20,24)
• InChIKey: BSCKZRWENOKBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.082191
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8251373
• LogD (pH = 7.4): 0.82183754
• Log P: 0.8298026
• Molar Refractivity: 107.733 cm^3
• Polarizability: 41.054783 Å^3
• Polar Surface Area: 118.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.62
• LOG S: -4.63
• Polar Surface Area: 118.87 Å^2
• Rotatable Bonds: 5