N-tert-butyl-1-(diphenylphosphoroso)formamide

• ChemBase ID: 80814
• Molecular Formular: C17H20NO2P
• Molecular Mass: 301.319961
• Monoisotopic Mass: 301.12316552
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(P(=O)(c1ccccc1)c1ccccc1)NC(C)(C)C
• InChI: InChI=1S/C17H20NO2P/c1-17(2,3)18-16(19)21(20,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,19)
• InChIKey: NRGIBYDTXTXTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-1-(diphenylphosphoroso)formamide
• IUPAC Traditional name: N-tert-butyl-1-(diphenylphosphoroso)formamide
• Synonyms: N-(tert-butyl)(oxo)diphenylphosphoranecarboxamide

Database IDs

• MDL Number: MFCD00118143
• PubChem SID: 162067933
• PubChem CID: 2776626

CALCULATED PROPERTIES

• Acid pKa: 12.925792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6342
• LogD (pH = 7.4): 3.634199
• Log P: 3.6342
• Molar Refractivity: 85.3364 cm^3
• Polarizability: 33.746758 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true