3-[(methylsulfanyl)methyl]-5-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1,2,4-oxadiazole

• ChemBase ID: 839240
• Molecular Formular: C10H13N3O2S
• Molecular Mass: 239.29412
• Monoisotopic Mass: 239.07284767
• SMILES: c1(c2nc(no2)CSC)cc(no1)C(C)C
• Canonical SMILES: CSCc1noc(n1)c1onc(c1)C(C)C
• InChI: InChI=1S/C10H13N3O2S/c1-6(2)7-4-8(14-12-7)10-11-9(5-16-3)13-15-10/h4,6H,5H2,1-3H3
• InChIKey: QNOKAPPGXAOHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylsulfanyl)methyl]-5-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(3-isopropyl-1,2-oxazol-5-yl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-(3-isopropyl-5-isoxazolyl)-3-[(methylthio)methyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6338978
• LogD (pH = 7.4): 2.633898
• Log P: 2.633898
• Molar Refractivity: 73.9927 cm^3
• Polarizability: 23.958231 Å^3
• Polar Surface Area: 64.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -2.32
• Polar Surface Area: 64.95 Å^2
• Rotatable Bonds: 4