5-(adamantan-1-ylmethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 466629
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: n1c(noc1CC12CC3CC(C2)CC(C1)C3)CSC
• Canonical SMILES: CSCc1noc(n1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C15H22N2OS/c1-19-9-13-16-14(18-17-13)8-15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12H,2-9H2,1H3
• InChIKey: VVQKPHJOEJGFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(adamantan-1-ylmethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(adamantan-1-ylmethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-(1-adamantylmethyl)-3-[(methylthio)methyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.576895
• LogD (pH = 7.4): 3.576895
• Log P: 3.576895
• Molar Refractivity: 78.5132 cm^3
• Polarizability: 30.175613 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.83
• LOG S: -4.5
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4