ethyl 4-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperazine-1-carboxylate

• ChemBase ID: 223460
• Molecular Formular: C23H26N2O6
• Molecular Mass: 426.46234
• Monoisotopic Mass: 426.17908656
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCN(C(=O)OCC)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H26N2O6/c1-5-29-23(28)25-8-6-24(7-9-25)19(26)11-18-14(3)17-10-16-13(2)12-30-20(16)15(4)21(17)31-22(18)27/h10,12H,5-9,11H2,1-4H3
• InChIKey: SLRBKPGIGWQZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperazine-1-carboxylate

Database IDs

• PubChem SID: 164279370
• PubChem CID: 49652244

CALCULATED PROPERTIES

• Acid pKa: 14.713675
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4791203
• LogD (pH = 7.4): 2.4791203
• Log P: 2.4791203
• Molar Refractivity: 113.6867 cm^3
• Polarizability: 44.42551 Å^3
• Polar Surface Area: 89.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds