N-[2-(2-chlorophenoxy)ethyl]-6-cyanopyridine-3-carboxamide

• ChemBase ID: 457191
• Molecular Formular: C15H12ClN3O2
• Molecular Mass: 301.72768
• Monoisotopic Mass: 301.06180432
• SMILES: c1(C(=O)NCCOc2c(Cl)cccc2)cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCCOc1ccccc1Cl
• InChI: InChI=1S/C15H12ClN3O2/c16-13-3-1-2-4-14(13)21-8-7-18-15(20)11-5-6-12(9-17)19-10-11/h1-6,10H,7-8H2,(H,18,20)
• InChIKey: WACRAVKMZUJXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenoxy)ethyl]-6-cyanopyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-chlorophenoxy)ethyl]-6-cyanopyridine-3-carboxamide
• Synonyms: N-[2-(2-chlorophenoxy)ethyl]-6-cyanonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.588901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.31993
• LogD (pH = 7.4): 2.3199303
• Log P: 2.3199306
• Molar Refractivity: 78.5828 cm^3
• Polarizability: 29.977156 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.77
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5