N-[4-(furan-2-yl)butan-2-yl]-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 219395
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NC(CCc1occc1)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCC(=O)NC(CCc1ccco1)C
• InChI: InChI=1S/C26H25NO6/c1-17(5-8-20-4-3-13-31-20)27-25(28)16-32-21-11-12-22-24(14-21)33-15-23(26(22)29)18-6-9-19(30-2)10-7-18/h3-4,6-7,9-15,17H,5,8,16H2,1-2H3,(H,27,28)
• InChIKey: TVMXZYPPVZXGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)butan-2-yl]-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: N-[4-(furan-2-yl)butan-2-yl]-2-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164275305
• PubChem CID: 16409298

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.6955597
• Log P: 3.6955597
• Molar Refractivity: 122.4024 cm^3
• Polarizability: 47.18688 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.198501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6955597

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds