2-[4-(3-cyanophenyl)phenyl]-N,N-dimethylacetamide

• ChemBase ID: 822003
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: C(=O)(N(C)C)Cc1ccc(c2cc(C#N)ccc2)cc1
• Canonical SMILES: N#Cc1cccc(c1)c1ccc(cc1)CC(=O)N(C)C
• InChI: InChI=1S/C17H16N2O/c1-19(2)17(20)11-13-6-8-15(9-7-13)16-5-3-4-14(10-16)12-18/h3-10H,11H2,1-2H3
• InChIKey: QYJKEUUGUSGBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-cyanophenyl)phenyl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[4-(3-cyanophenyl)phenyl]-N,N-dimethylacetamide
• Synonyms: 2-(3'-cyanobiphenyl-4-yl)-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7547252
• LogD (pH = 7.4): 2.7547252
• Log P: 2.7547252
• Molar Refractivity: 79.839 cm^3
• Polarizability: 31.73413 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.8
• LOG S: -3.79
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3