N-(furan-2-ylmethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 197627
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCc1occc1)C
• Canonical SMILES: O=C(NCc1ccco1)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H15NO5/c1-11-7-17(20)23-15-8-12(4-5-14(11)15)22-10-16(19)18-9-13-3-2-6-21-13/h2-8H,9-10H2,1H3,(H,18,19)
• InChIKey: SQQFYBUDKSUYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164253537
• PubChem CID: 863922

CALCULATED PROPERTIES

• Acid pKa: 12.297084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6045194
• LogD (pH = 7.4): 1.6045146
• Log P: 1.6045195
• Molar Refractivity: 82.1008 cm^3
• Polarizability: 31.44682 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds