methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-5-[(pyridin-2-ylformamido)methyl]benzoate

• ChemBase ID: 646070
• Molecular Formular: C24H20FN3O4
• Molecular Mass: 433.4317032
• Monoisotopic Mass: 433.14378436
• SMILES: c1(C(=O)OC)cc(NC(=O)/C=C/c2cc(F)ccc2)cc(c1)CNC(=O)c1ncccc1
• Canonical SMILES: COC(=O)c1cc(NC(=O)/C=C/c2cccc(c2)F)cc(c1)CNC(=O)c1ccccn1
• InChI: InChI=1S/C24H20FN3O4/c1-32-24(31)18-11-17(15-27-23(30)21-7-2-3-10-26-21)13-20(14-18)28-22(29)9-8-16-5-4-6-19(25)12-16/h2-14H,15H2,1H3,(H,27,30)(H,28,29)/b9-8+
• InChIKey: DOHURYDMZSALEG-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-5-[(pyridin-2-ylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-5-[(pyridin-2-ylformamido)methyl]benzoate
• Synonyms: methyl 3-{[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}-5-{[(2-pyridinylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -6.86
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 4.52

JChem

• Molar Refractivity: 119.6377 cm^3
• Polarizability: 43.95491 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.901798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6835172
• LogD (pH = 7.4): 3.6835341
• Log P: 3.6835344