(2R)-2-amino-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpentanamide

• ChemBase ID: 845372
• Molecular Formular: C15H18F2N4O2
• Molecular Mass: 324.3258264
• Monoisotopic Mass: 324.13978228
• SMILES: c1(nc(no1)CNC(=O)[C@@H](CC(C)C)N)c1c(F)cccc1F
• Canonical SMILES: CC(C[C@H](C(=O)NCc1noc(n1)c1c(F)cccc1F)N)C
• InChI: InChI=1S/C15H18F2N4O2/c1-8(2)6-11(18)14(22)19-7-12-20-15(23-21-12)13-9(16)4-3-5-10(13)17/h3-5,8,11H,6-7,18H2,1-2H3,(H,19,22)/t11-/m1/s1
• InChIKey: JDGHDDXWHGQTEF-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpentanamide
• IUPAC Traditional name: (2R)-2-amino-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpentanamide
• Synonyms: N~1~-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-D-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29429466
• LogD (pH = 7.4): 1.3873633
• Log P: 2.4551558
• Molar Refractivity: 91.1636 cm^3
• Polarizability: 30.795362 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -2.8
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 6