3-(2-methoxyethyl)-5-(2-propyl-1,3-thiazol-4-yl)-1,2,4-oxadiazole

• ChemBase ID: 389409
• Molecular Formular: C11H15N3O2S
• Molecular Mass: 253.3207
• Monoisotopic Mass: 253.08849774
• SMILES: c1(c2nc(no2)CCOC)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)c1onc(n1)CCOC
• InChI: InChI=1S/C11H15N3O2S/c1-3-4-10-12-8(7-17-10)11-13-9(14-16-11)5-6-15-2/h7H,3-6H2,1-2H3
• InChIKey: VVRHDIFWXXQXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-5-(2-propyl-1,3-thiazol-4-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2-methoxyethyl)-5-(2-propyl-1,3-thiazol-4-yl)-1,2,4-oxadiazole
• Synonyms: 3-(2-methoxyethyl)-5-(2-propyl-1,3-thiazol-4-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5666716
• LogD (pH = 7.4): 2.5666904
• Log P: 2.5666907
• Molar Refractivity: 76.0579 cm^3
• Polarizability: 25.158157 Å^3
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.92
• LOG S: -2.69
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 6