5-ethyl-N-[2-methoxy-2-(thiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 821748
• Molecular Formular: C11H15N3O2S
• Molecular Mass: 253.3207
• Monoisotopic Mass: 253.08849774
• SMILES: c1(oc(nn1)CC)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNc1nnc(o1)CC
• InChI: InChI=1S/C11H15N3O2S/c1-3-10-13-14-11(16-10)12-7-8(15-2)9-5-4-6-17-9/h4-6,8H,3,7H2,1-2H3,(H,12,14)
• InChIKey: KJCOTTFTMFUUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[2-methoxy-2-(thiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-ethyl-N-[2-methoxy-2-(thiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-ethyl-N-[2-methoxy-2-(2-thienyl)ethyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.549649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5854561
• LogD (pH = 7.4): 1.585168
• Log P: 1.5854603
• Molar Refractivity: 67.9345 cm^3
• Polarizability: 24.719862 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -2.24
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 6