N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-difluorobenzamide

• ChemBase ID: 319511
• Molecular Formular: C19H12F4N2O2
• Molecular Mass: 376.3043928
• Monoisotopic Mass: 376.08349051
• SMILES: c1(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)c(F)cccc1F
• Canonical SMILES: Fc1cc(ccc1F)Oc1ncccc1CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C19H12F4N2O2/c20-13-7-6-12(9-16(13)23)27-19-11(3-2-8-24-19)10-25-18(26)17-14(21)4-1-5-15(17)22/h1-9H,10H2,(H,25,26)
• InChIKey: ZXGHXPWATXCUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-difluorobenzamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-difluorobenzamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-difluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.575343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.21985
• LogD (pH = 7.4): 4.2198887
• Log P: 4.2199154
• Molar Refractivity: 89.9087 cm^3
• Polarizability: 32.933872 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: 2.8
• LOG S: -4.33
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5