5-chloro-N-[2-(2-fluorophenoxy)ethyl]pyridine-2-carboxamide

• ChemBase ID: 693654
• Molecular Formular: C14H12ClFN2O2
• Molecular Mass: 294.7086832
• Monoisotopic Mass: 294.05713353
• SMILES: n1c(C(=O)NCCOc2c(F)cccc2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)NCCOc1ccccc1F
• InChI: InChI=1S/C14H12ClFN2O2/c15-10-5-6-12(18-9-10)14(19)17-7-8-20-13-4-2-1-3-11(13)16/h1-6,9H,7-8H2,(H,17,19)
• InChIKey: ASISMEKXKBCLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[2-(2-fluorophenoxy)ethyl]pyridine-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-[2-(2-fluorophenoxy)ethyl]pyridine-2-carboxamide
• Synonyms: 5-chloro-N-[2-(2-fluorophenoxy)ethyl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.39626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6065361
• LogD (pH = 7.4): 2.6065361
• Log P: 2.6065364
• Molar Refractivity: 73.0776 cm^3
• Polarizability: 27.859726 Å^3
• Polar Surface Area: 51.22 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: 2.71
• LOG S: -3.66
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5