N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl}acetamide

• ChemBase ID: 227763
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)C)cc3)CCC2
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C14H15N3O3/c1-8(18)15-9-4-5-11-10(7-9)14(20)17-6-2-3-12(17)13(19)16-11/h4-5,7,12H,2-3,6H2,1H3,(H,15,18)(H,16,19)
• InChIKey: MBFPJTXOFGQNMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}acetamide
• IUPAC Traditional name: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}acetamide

Database IDs

• PubChem SID: 164283673
• PubChem CID: 71754883

CALCULATED PROPERTIES

• Acid pKa: 12.083755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7157416
• LogD (pH = 7.4): 0.71573323
• Log P: 0.71574175
• Molar Refractivity: 75.383 cm^3
• Polarizability: 27.048185 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds