N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 217698
• Molecular Formular: C25H19NO7
• Molecular Mass: 445.42086
• Monoisotopic Mass: 445.11615195
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)Nc1cc2c(OCCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H19NO7/c27-18-11-17(12-23-25(18)19(28)13-21(33-23)15-4-2-1-3-5-15)32-14-24(29)26-16-6-7-20-22(10-16)31-9-8-30-20/h1-7,10-13,27H,8-9,14H2,(H,26,29)
• InChIKey: DHCIEUSCHKFCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164273608
• PubChem CID: 16407695

CALCULATED PROPERTIES

• Acid pKa: 8.548668
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.5811813
• LogD (pH = 7.4): 3.5520208
• Log P: 3.5815663
• Molar Refractivity: 120.7346 cm^3
• Polarizability: 45.36408 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