3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase ID: 217855
• Molecular Formular: C26H28N2O4
• Molecular Mass: 432.51152
• Monoisotopic Mass: 432.20490739
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCCN(C)C)C)c2)C)c1ccccc1
• Canonical SMILES: CN(CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C26H28N2O4/c1-16-19(10-11-24(29)27-12-13-28(3)4)26(30)32-22-15-23-21(14-20(16)22)25(17(2)31-23)18-8-6-5-7-9-18/h5-9,14-15H,10-13H2,1-4H3,(H,27,29)
• InChIKey: JDBYABKDSRYFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC Traditional name: 3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-[2-(dimethylamino)ethyl]propanamide

Database IDs

• PubChem SID: 164273765
• PubChem CID: 16407846

CALCULATED PROPERTIES

• Acid pKa: 15.439208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60033906
• LogD (pH = 7.4): 2.348833
• Log P: 3.4884884
• Molar Refractivity: 124.9201 cm^3
• Polarizability: 50.28975 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds