methyl 3-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-5-(2-phenylacetamido)benzoate

• ChemBase ID: 444153
• Molecular Formular: C26H24N2O5
• Molecular Mass: 444.47916
• Monoisotopic Mass: 444.16852188
• SMILES: O1C(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)Cc3ccccc3)c2)Cc2c1cccc2
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2Cc3c(O2)cccc3)cc(c1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C26H24N2O5/c1-32-26(31)20-11-18(12-21(14-20)28-24(29)13-17-7-3-2-4-8-17)16-27-25(30)23-15-19-9-5-6-10-22(19)33-23/h2-12,14,23H,13,15-16H2,1H3,(H,27,30)(H,28,29)
• InChIKey: ZNPMNMKRSFTHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-5-(2-phenylacetamido)benzoate
• IUPAC Traditional name: methyl 3-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-5-(2-phenylacetamido)benzoate
• Synonyms: methyl 3-{[(2,3-dihydro-1-benzofuran-2-ylcarbonyl)amino]methyl}-5-[(phenylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.247138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7621365
• LogD (pH = 7.4): 3.7621357
• Log P: 3.7621365
• Molar Refractivity: 124.6024 cm^3
• Polarizability: 47.333652 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.58
• LOG S: -6.18
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7