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

• ChemBase ID: 213868
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO6/c1-11-5-15(23)20-12(2)14(21(25)28-18(20)6-11)8-19(24)22-9-13-3-4-16-17(7-13)27-10-26-16/h3-7,23H,8-10H2,1-2H3,(H,22,24)
• InChIKey: CGNKJICUCLLLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269778
• PubChem CID: 6221845

CALCULATED PROPERTIES

• Acid pKa: 7.6613073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5739617
• LogD (pH = 7.4): 2.388715
• Log P: 2.5769277
• Molar Refractivity: 100.5746 cm^3
• Polarizability: 38.737 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds