N-(2H-1,3-benzodioxol-5-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 196966
• Molecular Formular: C19H15NO6
• Molecular Mass: 353.3255
• Monoisotopic Mass: 353.08993721
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H15NO6/c1-11-6-19(22)26-16-8-13(3-4-14(11)16)23-9-18(21)20-12-2-5-15-17(7-12)25-10-24-15/h2-8H,9-10H2,1H3,(H,20,21)
• InChIKey: ZKSQHCGTSIQSKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252876
• PubChem CID: 1042575

CALCULATED PROPERTIES

• Acid pKa: 12.583818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4606016
• LogD (pH = 7.4): 2.460599
• Log P: 2.4606016
• Molar Refractivity: 92.4226 cm^3
• Polarizability: 35.20376 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds