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

• ChemBase ID: 218311
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H24N2O5/c1-13-12-27-18-11-19-16(9-15(13)18)14(2)17(21(26)28-19)10-20(25)23-5-3-22(4-6-23)7-8-24/h9,11-12,24H,3-8,10H2,1-2H3
• InChIKey: BRXIJASWTJWGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274221
• PubChem CID: 16408283

CALCULATED PROPERTIES

• Molar Refractivity: 104.2944 cm^3
• Polarizability: 41.04217 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.661446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35579357
• LogD (pH = 7.4): 0.9495231
• Log P: 1.0726035

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds