ethyl 4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetyl}piperazine-1-carboxylate

• ChemBase ID: 219510
• Molecular Formular: C20H26N2O7
• Molecular Mass: 406.42964
• Monoisotopic Mass: 406.17400118
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N1CCN(C(=O)OCC)CC1)(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C20H26N2O7/c1-4-27-19(26)22-7-5-21(6-8-22)17(25)12-28-13-9-14(23)18-15(24)11-20(2,3)29-16(18)10-13/h9-10,23H,4-8,11-12H2,1-3H3
• InChIKey: KJSOXSPNFHMIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetyl}piperazine-1-carboxylate

Database IDs

• PubChem SID: 164275420
• PubChem CID: 16409412

CALCULATED PROPERTIES

• Acid pKa: 9.876396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3659667
• LogD (pH = 7.4): 1.3645488
• Log P: 1.3659848
• Molar Refractivity: 102.9591 cm^3
• Polarizability: 39.904617 Å^3
• Polar Surface Area: 105.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds