N-(9-ethyl-9H-carbazol-3-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 197430
• Molecular Formular: C26H22N2O4
• Molecular Mass: 426.46388
• Monoisotopic Mass: 426.15795719
• SMILES: n1(c2c(c3c1cccc3)cc(NC(=O)COc1cc3oc(=O)cc(c3cc1)C)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C26H22N2O4/c1-3-28-22-7-5-4-6-20(22)21-13-17(8-11-23(21)28)27-25(29)15-31-18-9-10-19-16(2)12-26(30)32-24(19)14-18/h4-14H,3,15H2,1-2H3,(H,27,29)
• InChIKey: KDNZFSIBGYTCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(9-ethyl-9H-carbazol-3-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(9-ethylcarbazol-3-yl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164253340
• PubChem CID: 1751090

CALCULATED PROPERTIES

• Acid pKa: 12.485726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.535492
• LogD (pH = 7.4): 4.5354886
• Log P: 4.535492
• Molar Refractivity: 123.7152 cm^3
• Polarizability: 49.02419 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds