N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 517941
• Molecular Formular: C11H16N4OS
• Molecular Mass: 252.33594
• Monoisotopic Mass: 252.10448215
• SMILES: o1c(nnc1CCC)NCCc1nc(cs1)C
• Canonical SMILES: CCCc1nnc(o1)NCCc1scc(n1)C
• InChI: InChI=1S/C11H16N4OS/c1-3-4-9-14-15-11(16-9)12-6-5-10-13-8(2)7-17-10/h7H,3-6H2,1-2H3,(H,12,15)
• InChIKey: LUHMKMNEEUAEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.87921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2025738
• LogD (pH = 7.4): 1.2046577
• Log P: 1.2046982
• Molar Refractivity: 68.7582 cm^3
• Polarizability: 24.822397 Å^3
• Polar Surface Area: 63.84 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: 2.31
• LOG S: -3.01
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 6