N-[(1S)-3-methyl-1-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]butyl]acetamide

• ChemBase ID: 360765
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: n1c(noc1[C@@H](NC(=O)C)CC(C)C)c1cscc1
• Canonical SMILES: CC(C[C@@H](c1onc(n1)c1cscc1)NC(=O)C)C
• InChI: InChI=1S/C13H17N3O2S/c1-8(2)6-11(14-9(3)17)13-15-12(16-18-13)10-4-5-19-7-10/h4-5,7-8,11H,6H2,1-3H3,(H,14,17)/t11-/m0/s1
• InChIKey: KJEHHLISDCPXPP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-3-methyl-1-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
• IUPAC Traditional name: N-[(1S)-3-methyl-1-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
• Synonyms: N-{(1S)-3-methyl-1-[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]butyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4413805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8082082
• LogD (pH = 7.4): 2.8082047
• Log P: 2.8082085
• Molar Refractivity: 84.6027 cm^3
• Polarizability: 28.515911 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -2.82
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5