methyl 2-(2-oxo-2H-pyran-5-amido)benzoate

• ChemBase ID: 190213
• Molecular Formular: C14H11NO5
• Molecular Mass: 273.24084
• Monoisotopic Mass: 273.06372246
• SMILES: c1(C(=O)Nc2c(C(=O)OC)cccc2)coc(=O)cc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)c1ccc(=O)oc1
• InChI: InChI=1S/C14H11NO5/c1-19-14(18)10-4-2-3-5-11(10)15-13(17)9-6-7-12(16)20-8-9/h2-8H,1H3,(H,15,17)
• InChIKey: SRMWYJULLPANIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-oxo-2H-pyran-5-amido)benzoate
• IUPAC Traditional name: methyl 2-(6-oxopyran-3-amido)benzoate

Database IDs

• PubChem SID: 164246123
• PubChem CID: 905033

CALCULATED PROPERTIES

• Acid pKa: 12.096751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.268855
• LogD (pH = 7.4): 2.268847
• Log P: 2.2688553
• Molar Refractivity: 72.3973 cm^3
• Polarizability: 26.61256 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds