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

• ChemBase ID: 228074
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)c1ccccc1)cc3)CCC2
• Canonical SMILES: O=C1Nc2ccc(cc2C(=O)N2C1CCC2)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H17N3O3/c23-17(12-5-2-1-3-6-12)20-13-8-9-15-14(11-13)19(25)22-10-4-7-16(22)18(24)21-15/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,20,23)(H,21,24)
• InChIKey: SGSORTONRPNGSQ-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}benzamide
• IUPAC Traditional name: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}benzamide

Database IDs

• PubChem SID: 164283984
• PubChem CID: 71755191

CALCULATED PROPERTIES

• Acid pKa: 10.735094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5699136
• LogD (pH = 7.4): 2.5697255
• Log P: 2.5699162
• Molar Refractivity: 96.0535 cm^3
• Polarizability: 34.731056 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds