ethyl 4-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperazine-1-carboxylate

• ChemBase ID: 219656
• Molecular Formular: C25H32N2O7
• Molecular Mass: 472.53078
• Monoisotopic Mass: 472.22095137
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N2CCN(C(=O)OCC)CC2)OC(CC1)(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C25H32N2O7/c1-6-31-24(30)27-11-9-26(10-12-27)20(28)14-32-19-13-18-17(7-8-25(4,5)34-18)22-21(19)15(2)16(3)23(29)33-22/h13H,6-12,14H2,1-5H3
• InChIKey: AYIBVXMHSHVPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperazine-1-carboxylate

Database IDs

• PubChem SID: 164275566
• PubChem CID: 16409547

CALCULATED PROPERTIES

• Acid pKa: 16.561617
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5130768
• LogD (pH = 7.4): 2.5130768
• Log P: 2.5130768
• Molar Refractivity: 124.4754 cm^3
• Polarizability: 48.16627 Å^3
• Polar Surface Area: 94.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds