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

• ChemBase ID: 195908
• Molecular Formular: C24H17NO6
• Molecular Mass: 415.39488
• Monoisotopic Mass: 415.10558727
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1cc3c(OCO3)cc1)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C24H17NO6/c26-23(25-16-6-9-20-22(10-16)30-14-29-20)13-28-17-7-8-18-19(15-4-2-1-3-5-15)12-24(27)31-21(18)11-17/h1-12H,13-14H2,(H,25,26)
• InChIKey: AVAQFKULTSPMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251818
• PubChem CID: 1799619

CALCULATED PROPERTIES

• Acid pKa: 12.583818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5944057
• LogD (pH = 7.4): 3.5944028
• Log P: 3.5944057
• Molar Refractivity: 121.6933 cm^3
• Polarizability: 42.91054 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds