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

• ChemBase ID: 217403
• Molecular Formular: C21H21NO7
• Molecular Mass: 399.39394
• Monoisotopic Mass: 399.13180202
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCc1cc2c(OCO2)cc1)(C)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H21NO7/c1-21(2)8-15(24)20-14(23)6-13(7-18(20)29-21)26-10-19(25)22-9-12-3-4-16-17(5-12)28-11-27-16/h3-7,23H,8-11H2,1-2H3,(H,22,25)
• InChIKey: MYMAOAJLLJMTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273313
• PubChem CID: 8016743

CALCULATED PROPERTIES

• Acid pKa: 9.876283
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4398842
• LogD (pH = 7.4): 2.4384658
• Log P: 2.4399023
• Molar Refractivity: 101.7484 cm^3
• Polarizability: 39.68719 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds