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

• ChemBase ID: 357003
• Molecular Formular: C18H20F2N2O2
• Molecular Mass: 334.3604064
• Monoisotopic Mass: 334.14928433
• SMILES: c1(c(CNC(=O)CC(CC)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CCC(CC(=O)NCc1cccnc1Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C18H20F2N2O2/c1-3-12(2)9-17(23)22-11-13-5-4-8-21-18(13)24-16-7-6-14(19)10-15(16)20/h4-8,10,12H,3,9,11H2,1-2H3,(H,22,23)
• InChIKey: GQKHGMDQIHYDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.788543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9569743
• LogD (pH = 7.4): 3.9570284
• Log P: 3.9570293
• Molar Refractivity: 87.1829 cm^3
• Polarizability: 33.223385 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -4.36
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7