3,3-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)cyclohexan-1-amine

• ChemBase ID: 732265
• Molecular Formular: C13H23N3OS
• Molecular Mass: 269.40622
• Monoisotopic Mass: 269.15618337
• SMILES: n1c(noc1CNC1CC(CCC1)(C)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC1CCCC(C1)(C)C
• InChI: InChI=1S/C13H23N3OS/c1-13(2)6-4-5-10(7-13)14-8-12-15-11(9-18-3)16-17-12/h10,14H,4-9H2,1-3H3
• InChIKey: WFRYEPQFBDGMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)cyclohexan-1-amine
• IUPAC Traditional name: 3,3-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)cyclohexan-1-amine
• Synonyms: (3,3-dimethylcyclohexyl)({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7969445
• LogD (pH = 7.4): 2.4775205
• Log P: 2.913388
• Molar Refractivity: 76.3916 cm^3
• Polarizability: 29.551374 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -2.41
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5