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

• ChemBase ID: 223188
• Molecular Formular: C19H17NO6
• Molecular Mass: 355.34138
• Monoisotopic Mass: 355.10558727
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=O)N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OCC(=O)N
• InChI: InChI=1S/C19H17NO6/c1-23-15-6-4-11(8-17(15)24-2)14-7-12-3-5-13(25-10-18(20)21)9-16(12)26-19(14)22/h3-9H,10H2,1-2H3,(H2,20,21)
• InChIKey: OFOVBRUBBQFQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279098
• PubChem CID: 1383566

CALCULATED PROPERTIES

• Acid pKa: 14.841363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6494743
• LogD (pH = 7.4): 1.6494743
• Log P: 1.6494743
• Molar Refractivity: 93.2971 cm^3
• Polarizability: 35.99717 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