N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase ID: 219029
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c12oc(c(c(=O)c1cccc2C(=O)NCC(O)COCc1occc1)C)c1ccccc1
• Canonical SMILES: OC(CNC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C)COCc1ccco1
• InChI: InChI=1S/C25H23NO6/c1-16-22(28)20-10-5-11-21(24(20)32-23(16)17-7-3-2-4-8-17)25(29)26-13-18(27)14-30-15-19-9-6-12-31-19/h2-12,18,27H,13-15H2,1H3,(H,26,29)
• InChIKey: DDRICLUXLZCFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

Database IDs

• PubChem SID: 164274939
• PubChem CID: 16408956

CALCULATED PROPERTIES

• Acid pKa: 13.37351
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.544661
• LogD (pH = 7.4): 2.5446608
• Log P: 2.5446613
• Molar Refractivity: 119.3129 cm^3
• Polarizability: 45.094124 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds