8-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3,4,9-trimethyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 217809
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C22H26N2O5/c1-13-10-17-20(21-19(13)14(2)12-28-21)15(3)16(22(27)29-17)11-18(26)24-6-4-23(5-7-24)8-9-25/h10,12,25H,4-9,11H2,1-3H3
• InChIKey: RRONAPMAJCJFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3,4,9-trimethyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 8-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3,4,9-trimethylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164273719
• PubChem CID: 16407804

CALCULATED PROPERTIES

• Acid pKa: 14.5713005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1576278
• LogD (pH = 7.4): 1.4629445
• Log P: 1.5860249
• Molar Refractivity: 109.3356 cm^3
• Polarizability: 42.807022 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds