3-(4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 225912
• Molecular Formular: C21H28N2O7S
• Molecular Mass: 452.52122
• Monoisotopic Mass: 452.16172225
• SMILES: S1(=O)(=O)CC(N2CCN(C(=O)COc3cc4c(C(=O)CC(O4)(C)C)c(c3)O)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCS(=O)(=O)C1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H28N2O7S/c1-21(2)11-17(25)20-16(24)9-15(10-18(20)30-21)29-12-19(26)23-6-4-22(5-7-23)14-3-8-31(27,28)13-14/h9-10,14,24H,3-8,11-13H2,1-2H3
• InChIKey: AZHXYFLWXFJXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione

Database IDs

• PubChem SID: 164281822
• PubChem CID: 71691920

CALCULATED PROPERTIES

• Acid pKa: 9.876404
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.19985671
• LogD (pH = 7.4): -0.06048627
• Log P: -0.056925047
• Molar Refractivity: 112.8667 cm^3
• Polarizability: 44.805927 Å^3
• Polar Surface Area: 113.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds