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

• ChemBase ID: 218113
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccncc1)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H27N3O4/c1-17-16-32-23-15-24-21(13-20(17)23)18(2)22(26(31)33-24)14-25(30)29-11-9-28(10-12-29)8-5-19-3-6-27-7-4-19/h3-4,6-7,13,15-16H,5,8-12,14H2,1-2H3
• InChIKey: LESHGTRYJNVEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274023
• PubChem CID: 16408091

CALCULATED PROPERTIES

• Acid pKa: 14.715507
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.007765
• LogD (pH = 7.4): 2.418273
• Log P: 2.5581675
• Molar Refractivity: 125.2128 cm^3
• Polarizability: 49.033115 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds