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

• ChemBase ID: 217715
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C24H24N2O4/c1-15-17-11-19-20(16-7-5-4-6-8-16)14-29-21(19)13-22(17)30-24(28)18(15)12-23(27)25-9-10-26(2)3/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,25,27)
• InChIKey: OUXJHZQZUPOJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273625
• PubChem CID: 16407712

CALCULATED PROPERTIES

• Acid pKa: 14.753891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04378492
• LogD (pH = 7.4): 1.7047102
• Log P: 2.8443584
• Molar Refractivity: 115.1694 cm^3
• Polarizability: 46.679996 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