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

• ChemBase ID: 219731
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NC(CCc1occc1)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OCC(=O)NC(CCc1ccco1)C
• InChI: InChI=1S/C27H27NO6/c1-17(6-9-21-5-4-14-32-21)28-25(29)16-33-22-12-13-23-24(15-22)34-18(2)26(27(23)30)19-7-10-20(31-3)11-8-19/h4-5,7-8,10-15,17H,6,9,16H2,1-3H3,(H,28,29)
• InChIKey: TYTGVVSBGQLFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275641
• PubChem CID: 16409623

CALCULATED PROPERTIES

• Acid pKa: 14.270205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8976326
• LogD (pH = 7.4): 3.8976324
• Log P: 3.8976326
• Molar Refractivity: 128.2215 cm^3
• Polarizability: 49.024857 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds