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

• ChemBase ID: 212552
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17NO6/c1-11-14-4-3-13(22)7-17(14)27-20(24)15(11)8-19(23)21-9-12-2-5-16-18(6-12)26-10-25-16/h2-7,22H,8-10H2,1H3,(H,21,23)
• InChIKey: VDTNAIZDHHJYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268462
• PubChem CID: 6235844

CALCULATED PROPERTIES

• Acid pKa: 7.7668056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.061178
• LogD (pH = 7.4): 1.9094309
• Log P: 2.0635064
• Molar Refractivity: 95.5334 cm^3
• Polarizability: 36.975983 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