N-(2H-1,3-benzodioxol-5-yl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide

• ChemBase ID: 216666
• Molecular Formular: C20H19NO7
• Molecular Mass: 385.36736
• Monoisotopic Mass: 385.11615195
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc2c(OCO2)cc1)(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C20H19NO7/c1-20(2)8-14(23)19-13(22)6-12(7-17(19)28-20)25-9-18(24)21-11-3-4-15-16(5-11)27-10-26-15/h3-7,22H,8-10H2,1-2H3,(H,21,24)
• InChIKey: GNDCXZNEFPFMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164272576
• PubChem CID: 8016254

CALCULATED PROPERTIES

• Acid pKa: 9.87554
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7329795
• LogD (pH = 7.4): 2.7315588
• Log P: 2.7329977
• Molar Refractivity: 98.6942 cm^3
• Polarizability: 37.84903 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds