3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 219382
• Molecular Formular: C24H32N2O5
• Molecular Mass: 428.52128
• Monoisotopic Mass: 428.23112213
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H32N2O5/c1-6-25-9-11-26(12-10-25)20(27)13-17-15(2)21-19(29-5)14-18-16(22(21)30-23(17)28)7-8-24(3,4)31-18/h14H,6-13H2,1-5H3
• InChIKey: CJXPWFFDORIGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methoxy-4,8,8-trimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164275292
• PubChem CID: 16409285

CALCULATED PROPERTIES

• Acid pKa: 14.637112
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.45177877
• LogD (pH = 7.4): 2.0292358
• Log P: 2.313235
• Molar Refractivity: 118.7624 cm^3
• Polarizability: 45.8887 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds