methyl 3-(2-chlorobenzamido)-5-[(pyridin-3-ylformamido)methyl]benzoate

• ChemBase ID: 539690
• Molecular Formular: C22H18ClN3O4
• Molecular Mass: 423.84902
• Monoisotopic Mass: 423.09858375
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cnccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccnc2)cc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H18ClN3O4/c1-30-22(29)16-9-14(12-25-20(27)15-5-4-8-24-13-15)10-17(11-16)26-21(28)18-6-2-3-7-19(18)23/h2-11,13H,12H2,1H3,(H,25,27)(H,26,28)
• InChIKey: HSGSOWVKZVWTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorobenzamido)-5-[(pyridin-3-ylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(2-chlorobenzamido)-5-[(pyridin-3-ylformamido)methyl]benzoate
• Synonyms: methyl 3-[(2-chlorobenzoyl)amino]-5-{[(3-pyridinylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.054801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2486882
• LogD (pH = 7.4): 3.2536957
• Log P: 3.2537694
• Molar Refractivity: 114.8524 cm^3
• Polarizability: 42.646057 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -6.14
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 6