2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase ID: 218837
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NCCN(C)C)C)C
• Canonical SMILES: CN(CCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)C
• InChI: InChI=1S/C25H26N2O4/c1-15-12-20-23(24-22(15)19(14-30-24)17-8-6-5-7-9-17)16(2)18(25(29)31-20)13-21(28)26-10-11-27(3)4/h5-9,12,14H,10-11,13H2,1-4H3,(H,26,28)
• InChIKey: SCGZHLOJBVFJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}-N-[2-(dimethylamino)ethyl]acetamide
• IUPAC Traditional name: 2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}-N-[2-(dimethylamino)ethyl]acetamide

Database IDs

• PubChem SID: 164274747
• PubChem CID: 16408783

CALCULATED PROPERTIES

• Acid pKa: 14.696373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46963644
• LogD (pH = 7.4): 2.2181315
• Log P: 3.3577797
• Molar Refractivity: 120.2106 cm^3
• Polarizability: 48.447926 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds