N-benzyl-3,5-dinitro-N-phenylbenzamide

• ChemBase ID: 300526
• Molecular Formular: C20H15N3O5
• Molecular Mass: 377.3502
• Monoisotopic Mass: 377.1011706
• SMILES: c1ccc(cc1)CN(c1ccccc1)C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(N(c1ccccc1)Cc1ccccc1)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C20H15N3O5/c24-20(16-11-18(22(25)26)13-19(12-16)23(27)28)21(17-9-5-2-6-10-17)14-15-7-3-1-4-8-15/h1-13H,14H2
• InChIKey: KTIPFGYOYPARSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3,5-dinitro-N-phenylbenzamide
• IUPAC Traditional name: N-benzyl-3,5-dinitro-N-phenylbenzamide
• Synonyms: N-Benzyl-3,5-dinitro-N-phenylbenzamide

Database IDs

• MDL Number: MFCD03731394

CALCULATED PROPERTIES

• Acid pKa: 18.510296
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.533638
• LogD (pH = 7.4): 4.533638
• Log P: 4.533638
• Molar Refractivity: 103.9694 cm^3
• Polarizability: 38.11426 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%