N-[(4-cyanophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase ID: 524257
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: C(=O)(C(COC)(C)C)NCc1ccc(C#N)cc1
• Canonical SMILES: COCC(C(=O)NCc1ccc(cc1)C#N)(C)C
• InChI: InChI=1S/C14H18N2O2/c1-14(2,10-18-3)13(17)16-9-12-6-4-11(8-15)5-7-12/h4-7H,9-10H2,1-3H3,(H,16,17)
• InChIKey: XPFCNZCZLPFSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyanophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[(4-cyanophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
• Synonyms: N-(4-cyanobenzyl)-3-methoxy-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.426587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9358487
• LogD (pH = 7.4): 1.9358488
• Log P: 1.9358488
• Molar Refractivity: 69.9251 cm^3
• Polarizability: 26.944885 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.02
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5