2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(2,5-dimethoxyphenyl)acetamide

• ChemBase ID: 221067
• Molecular Formular: C25H28N2O7
• Molecular Mass: 468.49902
• Monoisotopic Mass: 468.18965125
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C25H28N2O7/c1-16(28)27-10-8-25(9-11-27)14-21(29)19-6-4-18(13-23(19)34-25)33-15-24(30)26-20-12-17(31-2)5-7-22(20)32-3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,26,30)
• InChIKey: MULGKMMUOCAKQN-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-(2,5-dimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(2,5-dimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164276977
• PubChem CID: 42507190

CALCULATED PROPERTIES

• Acid pKa: 11.416145
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9283032
• LogD (pH = 7.4): 0.92826456
• Log P: 0.92830443
• Molar Refractivity: 124.4277 cm^3
• Polarizability: 47.633293 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds