2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(4-hydroxyphenyl)acetamide

• ChemBase ID: 220719
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)Nc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)O)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H24N2O6/c1-15(26)25-10-8-23(9-11-25)13-20(28)19-7-6-18(12-21(19)31-23)30-14-22(29)24-16-2-4-17(27)5-3-16/h2-7,12,27H,8-11,13-14H2,1H3,(H,24,29)
• InChIKey: TZCBHEKVBTYXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(4-hydroxyphenyl)acetamide
• IUPAC Traditional name: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(4-hydroxyphenyl)acetamide

Database IDs

• PubChem SID: 164276629
• PubChem CID: 42506743

CALCULATED PROPERTIES

• Acid pKa: 9.43627
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.94003093
• LogD (pH = 7.4): 0.9361283
• Log P: 0.9400816
• Molar Refractivity: 113.4822 cm^3
• Polarizability: 43.188328 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds