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

• ChemBase ID: 196153
• Molecular Formular: C25H19NO6
• Molecular Mass: 429.42146
• Monoisotopic Mass: 429.12123733
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1cc3c(OCCO3)cc1)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H19NO6/c27-24(26-17-6-9-21-23(12-17)30-11-10-29-21)15-31-18-7-8-19-20(16-4-2-1-3-5-16)14-25(28)32-22(19)13-18/h1-9,12-14H,10-11,15H2,(H,26,27)
• InChIKey: OZKWKIYPDVHKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252063
• PubChem CID: 1800206

CALCULATED PROPERTIES

• Acid pKa: 12.605491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4843047
• LogD (pH = 7.4): 3.484302
• Log P: 3.4843047
• Molar Refractivity: 126.8838 cm^3
• Polarizability: 44.7508 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