methyl 3-{[(2-oxo-2H-pyran-5-yl)formamido]methyl}-5-(2-phenylacetamido)benzoate

• ChemBase ID: 425241
• Molecular Formular: C23H20N2O6
• Molecular Mass: 420.4147
• Monoisotopic Mass: 420.13213637
• SMILES: c1(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)Cc3ccccc3)c2)coc(=O)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(=O)oc2)cc(c1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C23H20N2O6/c1-30-23(29)18-9-16(13-24-22(28)17-7-8-21(27)31-14-17)10-19(12-18)25-20(26)11-15-5-3-2-4-6-15/h2-10,12,14H,11,13H2,1H3,(H,24,28)(H,25,26)
• InChIKey: MFUQDOZNDRDLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(2-oxo-2H-pyran-5-yl)formamido]methyl}-5-(2-phenylacetamido)benzoate
• IUPAC Traditional name: methyl 3-{[(6-oxopyran-3-yl)formamido]methyl}-5-(2-phenylacetamido)benzoate
• Synonyms: methyl 3-({[(2-oxo-2H-pyran-5-yl)carbonyl]amino}methyl)-5-[(phenylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.464282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3978097
• LogD (pH = 7.4): 2.3978097
• Log P: 2.39781
• Molar Refractivity: 115.0364 cm^3
• Polarizability: 42.903996 Å^3
• Polar Surface Area: 110.8 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: 2.49
• LOG S: -5.57
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 7