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

• ChemBase ID: 219627
• Molecular Formular: C25H26N2O6
• Molecular Mass: 450.48374
• Monoisotopic Mass: 450.17908656
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H26N2O6/c1-16(28)18-3-5-19(6-4-18)26-24(31)15-32-20-7-8-21-22(30)14-25(33-23(21)13-20)9-11-27(12-10-25)17(2)29/h3-8,13H,9-12,14-15H2,1-2H3,(H,26,31)
• InChIKey: FISKSXJNAZTZDP-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-acetylphenyl)acetamide
• IUPAC Traditional name: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(4-acetylphenyl)acetamide

Database IDs

• PubChem SID: 164275537
• PubChem CID: 16409521

CALCULATED PROPERTIES

• Acid pKa: 12.344693
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8012937
• LogD (pH = 7.4): 0.8012897
• Log P: 0.80129445
• Molar Refractivity: 121.9041 cm^3
• Polarizability: 46.308617 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds