2-{[3-(4-ethoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 183856
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N)cc2)Oc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C20H19NO6/c1-3-24-13-4-6-14(7-5-13)27-20-12(2)26-17-10-15(25-11-18(21)22)8-9-16(17)19(20)23/h4-10H,3,11H2,1-2H3,(H2,21,22)
• InChIKey: PXMSHLQSQSXNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239766
• PubChem CID: 982006

CALCULATED PROPERTIES

• Acid pKa: 14.745644
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1410875
• LogD (pH = 7.4): 2.1410875
• Log P: 2.1410875
• Molar Refractivity: 98.9163 cm^3
• Polarizability: 37.676403 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds