5-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 218754
• Molecular Formular: C25H24N2O4
• Molecular Mass: 416.46906
• Monoisotopic Mass: 416.17360726
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C25H24N2O4/c1-16-18-12-20-21(17-6-4-3-5-7-17)15-30-22(20)14-23(18)31-25(29)19(16)13-24(28)27-10-8-26(2)9-11-27/h3-7,12,14-15H,8-11,13H2,1-2H3
• InChIKey: NMYSUGANRXCTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 5-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164274664
• PubChem CID: 16408702

CALCULATED PROPERTIES

• Acid pKa: 14.715382
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.297954
• LogD (pH = 7.4): 2.7224877
• Log P: 2.8965094
• Molar Refractivity: 118.0971 cm^3
• Polarizability: 47.788845 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds