N-benzyl-N-tert-butyl-3-nitrobenzamide

• ChemBase ID: 300587
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: CC(C)(C)N(Cc1ccccc1)C(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: O=C(N(C(C)(C)C)Cc1ccccc1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C18H20N2O3/c1-18(2,3)19(13-14-8-5-4-6-9-14)17(21)15-10-7-11-16(12-15)20(22)23/h4-12H,13H2,1-3H3
• InChIKey: NOSAZZBVBDAHIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-tert-butyl-3-nitrobenzamide
• IUPAC Traditional name: N-benzyl-N-tert-butyl-3-nitrobenzamide
• Synonyms: N-Benzyl-N-tert-butyl-3-nitrobenzamide

Database IDs

• MDL Number: MFCD02973642

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.989655
• LogD (pH = 7.4): 3.9896553
• Log P: 3.9896553
• Molar Refractivity: 90.6727 cm^3
• Polarizability: 33.813923 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%