2-(5-{1-[2-(propan-2-ylsulfanyl)ethyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase ID: 740619
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: n1c(onc1c1ncccc1)C1N(CCSC(C)C)CCC1
• Canonical SMILES: CC(SCCN1CCCC1c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H22N4OS/c1-12(2)22-11-10-20-9-5-7-14(20)16-18-15(19-21-16)13-6-3-4-8-17-13/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3
• InChIKey: MRVQLQDVXSYEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[2-(propan-2-ylsulfanyl)ethyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC Traditional name: 2-(5-{1-[2-(isopropylsulfanyl)ethyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• Synonyms: 2-(5-{1-[2-(isopropylthio)ethyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8569091
• LogD (pH = 7.4): 2.6139517
• Log P: 3.2270417
• Molar Refractivity: 101.104 cm^3
• Polarizability: 35.2616 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.79
• LOG S: -2.9
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 6