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

• ChemBase ID: 607403
• Molecular Formular: C18H20F2N2O2
• Molecular Mass: 334.3604064
• Monoisotopic Mass: 334.14928433
• SMILES: c1(c(CNC(=O)CCC(C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC(CCC(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H20F2N2O2/c1-12(2)5-8-17(23)22-11-13-4-3-9-21-18(13)24-14-6-7-15(19)16(20)10-14/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,22,23)
• InChIKey: FGAWFGJVXKHOTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9569643
• LogD (pH = 7.4): 3.9570284
• Log P: 3.9570293
• Molar Refractivity: 87.1829 cm^3
• Polarizability: 33.22121 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: 3.23
• LOG S: -4.4
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7