ethyl[3-(methylsulfanyl)butyl]{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase ID: 549504
• Molecular Formular: C13H25N3OS
• Molecular Mass: 271.4221
• Monoisotopic Mass: 271.17183344
• SMILES: n1c(noc1CN(CCC(SC)C)CC)C(C)C
• Canonical SMILES: CSC(CCN(Cc1onc(n1)C(C)C)CC)C
• InChI: InChI=1S/C13H25N3OS/c1-6-16(8-7-11(4)18-5)9-12-14-13(10(2)3)15-17-12/h10-11H,6-9H2,1-5H3
• InChIKey: NQUOZTWEWDMLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[3-(methylsulfanyl)butyl]{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: ethyl[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl][3-(methylsulfanyl)butyl]amine
• Synonyms: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-(methylthio)butan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3675977
• LogD (pH = 7.4): 2.9313364
• Log P: 3.1999269
• Molar Refractivity: 79.4235 cm^3
• Polarizability: 30.198557 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -2.43
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 8