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

• ChemBase ID: 217444
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCCc1occc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCCCc1ccco1
• InChI: InChI=1S/C19H19NO5/c1-12-15-7-6-13(21)10-17(15)25-19(23)16(12)11-18(22)20-8-2-4-14-5-3-9-24-14/h3,5-7,9-10,21H,2,4,8,11H2,1H3,(H,20,22)
• InChIKey: RMYIRMDCNCKTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273354
• PubChem CID: 8016762

CALCULATED PROPERTIES

• Acid pKa: 7.766806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0755136
• LogD (pH = 7.4): 1.9237665
• Log P: 2.077842
• Molar Refractivity: 91.6674 cm^3
• Polarizability: 35.046444 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds