N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 453110
• Molecular Formular: C14H12F2N2O2
• Molecular Mass: 278.2540864
• Monoisotopic Mass: 278.08668407
• SMILES: c1(c(CNC(=O)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H12F2N2O2/c1-9(19)18-8-10-3-2-6-17-14(10)20-11-4-5-12(15)13(16)7-11/h2-7H,8H2,1H3,(H,18,19)
• InChIKey: YHVWJOUCVYRUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.406523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.080272
• LogD (pH = 7.4): 2.0803359
• Log P: 2.080337
• Molar Refractivity: 68.8054 cm^3
• Polarizability: 25.915941 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -3.24
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4