N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{[3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 220411
• Molecular Formular: C27H23NO8
• Molecular Mass: 489.47342
• Monoisotopic Mass: 489.1423667
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NCc1cc3c(OCO3)cc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OCC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H23NO8/c1-31-21-8-4-17(10-24(21)32-2)20-13-34-23-11-18(5-6-19(23)27(20)30)33-14-26(29)28-12-16-3-7-22-25(9-16)36-15-35-22/h3-11,13H,12,14-15H2,1-2H3,(H,28,29)
• InChIKey: JWJSCANOYVJYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{[3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{[3-(3,4-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164276321
• PubChem CID: 17572223

CALCULATED PROPERTIES

• Acid pKa: 13.309155
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.106978
• LogD (pH = 7.4): 3.1069775
• Log P: 3.106978
• Molar Refractivity: 128.3128 cm^3
• Polarizability: 49.812065 Å^3
• Polar Surface Area: 101.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds