N-[2-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-6-yl]-2-methoxyacetamide

• ChemBase ID: 221040
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)NC(=O)COC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COCC(=O)Nc1ccc2c(c1)c(=O)cc(o2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H19NO6/c1-24-11-20(23)21-13-5-7-16-14(9-13)15(22)10-18(27-16)12-4-6-17(25-2)19(8-12)26-3/h4-10H,11H2,1-3H3,(H,21,23)
• InChIKey: JJFVGVMJZOSHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-6-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-methoxyacetamide

Database IDs

• PubChem SID: 164276950
• PubChem CID: 42507162

CALCULATED PROPERTIES

• Acid pKa: 13.045113
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7156314
• LogD (pH = 7.4): 1.7156304
• Log P: 1.7156314
• Molar Refractivity: 101.214 cm^3
• Polarizability: 37.7479 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds