N-(furan-2-ylmethyl)-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 212995
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCc1occc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCc1ccco1
• InChI: InChI=1S/C17H15NO5/c1-10-13-5-4-11(19)7-15(13)23-17(21)14(10)8-16(20)18-9-12-3-2-6-22-12/h2-7,19H,8-9H2,1H3,(H,18,20)
• InChIKey: RYLDRNONQFPRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164268905
• PubChem CID: 6236020

CALCULATED PROPERTIES

• Acid pKa: 7.7668037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4981911
• LogD (pH = 7.4): 1.3464433
• Log P: 1.5005195
• Molar Refractivity: 82.1574 cm^3
• Polarizability: 31.37779 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds