1-cyclopentyl-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one

• ChemBase ID: 854239
• Molecular Formular: C13H19N3O2S
• Molecular Mass: 281.37386
• Monoisotopic Mass: 281.11979786
• SMILES: n1c(C2CN(C(=O)C2)C2CCCC2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C13H19N3O2S/c1-19-8-11-14-13(18-15-11)9-6-12(17)16(7-9)10-4-2-3-5-10/h9-10H,2-8H2,1H3
• InChIKey: JYZPDLRIDXBSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one
• Synonyms: 1-cyclopentyl-4-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6105663
• LogD (pH = 7.4): 1.6105664
• Log P: 1.6105664
• Molar Refractivity: 75.2294 cm^3
• Polarizability: 28.55236 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -2.23
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4