({5-[(adamantan-1-ylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine

• ChemBase ID: 733586
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: n1c(noc1CSC12CC3CC(C1)CC(C2)C3)CN(C)C
• Canonical SMILES: CN(Cc1noc(n1)CSC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C16H25N3OS/c1-19(2)9-14-17-15(20-18-14)10-21-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-13H,3-10H2,1-2H3
• InChIKey: ATEOTFCLFIFSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[(adamantan-1-ylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[(adamantan-1-ylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine
• Synonyms: ({5-[(1-adamantylthio)methyl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0347483
• LogD (pH = 7.4): 2.5078108
• Log P: 2.5188756
• Molar Refractivity: 87.4128 cm^3
• Polarizability: 33.622753 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: 3.28
• LOG S: -3.23
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5