N-(furan-2-ylmethyl)-2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanamide

• ChemBase ID: 212476
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCc1occc1)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(C(=O)NCc1ccco1)C
• InChI: InChI=1S/C24H21NO6/c1-15(24(27)25-14-19-4-3-11-29-19)30-18-9-10-20-21(13-23(26)31-22(20)12-18)16-5-7-17(28-2)8-6-16/h3-13,15H,14H2,1-2H3,(H,25,27)
• InChIKey: YTYAREKFLJBNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}propanamide

Database IDs

• PubChem SID: 164268386
• PubChem CID: 4965019

CALCULATED PROPERTIES

• Acid pKa: 12.170895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1494164
• LogD (pH = 7.4): 3.14941
• Log P: 3.1494164
• Molar Refractivity: 122.3286 cm^3
• Polarizability: 43.524612 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds