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

• ChemBase ID: 197272
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C20H19NO6/c1-11-19(12-4-7-15(24-2)17(8-12)25-3)20(23)14-6-5-13(9-16(14)27-11)26-10-18(21)22/h4-9H,10H2,1-3H3,(H2,21,22)
• InChIKey: NLAYNJIYHUNEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253182
• PubChem CID: 1304019

CALCULATED PROPERTIES

• Acid pKa: 14.833436
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7376679
• LogD (pH = 7.4): 1.7376679
• Log P: 1.7376679
• Molar Refractivity: 98.8557 cm^3
• Polarizability: 37.74521 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds