4-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine

• ChemBase ID: 704774
• Molecular Formular: C12H21N3OS
• Molecular Mass: 255.37964
• Monoisotopic Mass: 255.14053331
• SMILES: n1c(onc1CCC(C)C)CN1CCSCC1
• Canonical SMILES: CC(CCc1noc(n1)CN1CCSCC1)C
• InChI: InChI=1S/C12H21N3OS/c1-10(2)3-4-11-13-12(16-14-11)9-15-5-7-17-8-6-15/h10H,3-9H2,1-2H3
• InChIKey: JLNBDQQVPMCYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine
• Synonyms: 4-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8336724
• LogD (pH = 7.4): 2.492738
• Log P: 2.5129356
• Molar Refractivity: 72.9058 cm^3
• Polarizability: 27.635101 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -1.78
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4