2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)acetamide

• ChemBase ID: 210379
• Molecular Formular: C21H18N2O7
• Molecular Mass: 410.37682
• Monoisotopic Mass: 410.11140093
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NCC(=O)N)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)NCC(=O)N
• InChI: InChI=1S/C21H18N2O7/c22-19(24)9-23-20(25)11-29-13-2-3-14-17(8-13)30-10-15(21(14)26)12-1-4-16-18(7-12)28-6-5-27-16/h1-4,7-8,10H,5-6,9,11H2,(H2,22,24)(H,23,25)
• InChIKey: QSKPGQYCXFRVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)acetamide
• IUPAC Traditional name: N-(carbamoylmethyl)-2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164266289
• PubChem CID: 1791773

CALCULATED PROPERTIES

• Acid pKa: 11.649811
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.2587868
• LogD (pH = 7.4): 0.25876543
• Log P: 0.25878707
• Molar Refractivity: 103.8711 cm^3
• Polarizability: 40.13125 Å^3
• Polar Surface Area: 126.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds