N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 212530
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCc1cc2c(OCO2)cc1)C
• Canonical SMILES: COc1cc(OC)c2c(c1)oc(=O)c(c2C)CC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21NO7/c1-12-15(22(25)30-19-8-14(26-2)7-18(27-3)21(12)19)9-20(24)23-10-13-4-5-16-17(6-13)29-11-28-16/h4-8H,9-11H2,1-3H3,(H,23,24)
• InChIKey: VLMYIFIZULBRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164268440
• PubChem CID: 4965122

CALCULATED PROPERTIES

• Acid pKa: 14.320736
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0517292
• LogD (pH = 7.4): 2.051729
• Log P: 2.0517292
• Molar Refractivity: 106.4789 cm^3
• Polarizability: 41.421776 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds