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

• ChemBase ID: 586435
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: n1c(onc1CNC(=O)[C@@H](CC(C)C)N)c1occc1
• Canonical SMILES: CC(C[C@H](C(=O)NCc1noc(n1)c1ccco1)N)C
• InChI: InChI=1S/C13H18N4O3/c1-8(2)6-9(14)12(18)15-7-11-16-13(20-17-11)10-4-3-5-19-10/h3-5,8-9H,6-7,14H2,1-2H3,(H,15,18)/t9-/m1/s1
• InChIKey: GZRGDRXWGLFEJV-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.433615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5327469
• LogD (pH = 7.4): 0.14906582
• Log P: 1.2168105
• Molar Refractivity: 83.1217 cm^3
• Polarizability: 28.268982 Å^3
• Polar Surface Area: 107.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.94
• LOG S: -2.03
• Polar Surface Area: 107.18 Å^2
• Rotatable Bonds: 6