2-{11,13-dimethyl-6-oxo-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetamide

• ChemBase ID: 222543
• Molecular Formular: C13H12N4O3
• Molecular Mass: 272.25938
• Monoisotopic Mass: 272.09094026
• SMILES: c12c(c3c(o2)nc(cc3C)C)ncn(c1=O)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cnc2c(c1=O)oc1c2c(C)cc(n1)C
• InChI: InChI=1S/C13H12N4O3/c1-6-3-7(2)16-12-9(6)10-11(20-12)13(19)17(5-15-10)4-8(14)18/h3,5H,4H2,1-2H3,(H2,14,18)
• InChIKey: LMQYZZPDNUGRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{11,13-dimethyl-6-oxo-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetamide
• IUPAC Traditional name: 2-{11,13-dimethyl-6-oxo-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetamide

Database IDs

• PubChem SID: 164278453
• PubChem CID: 39378208

CALCULATED PROPERTIES

• Acid pKa: 15.009179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5068374
• LogD (pH = 7.4): -0.50683576
• Log P: -0.50683576
• Molar Refractivity: 71.8499 cm^3
• Polarizability: 26.313498 Å^3
• Polar Surface Area: 101.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds