6-{3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-5-methyl-3-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 218869
• Molecular Formular: C27H28N2O5
• Molecular Mass: 460.52162
• Monoisotopic Mass: 460.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C27H28N2O5/c1-18-20(7-8-26(31)29-11-9-28(10-12-29)13-14-30)27(32)34-25-16-24-22(15-21(18)25)23(17-33-24)19-5-3-2-4-6-19/h2-6,15-17,30H,7-14H2,1H3
• InChIKey: UGZBFAXPKSSEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-5-methyl-3-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-5-methyl-3-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164274779
• PubChem CID: 16408813

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2549709
• LogD (pH = 7.4): 2.536033
• Log P: 2.6509762
• Molar Refractivity: 128.9904 cm^3
• Polarizability: 52.07631 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds