2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase ID: 460283
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: o1c(nnc1CC)SCC(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CCc1nnc(o1)SCC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C16H19N3O2S/c1-2-15-18-19-16(21-15)22-10-14(20)17-13-9-5-7-11-6-3-4-8-12(11)13/h3-4,6,8,13H,2,5,7,9-10H2,1H3,(H,17,20)
• InChIKey: DFIWEIREDWFKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC Traditional name: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• Synonyms: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.655154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.387402
• LogD (pH = 7.4): 2.3874018
• Log P: 2.387402
• Molar Refractivity: 88.0289 cm^3
• Polarizability: 33.18578 Å^3
• Polar Surface Area: 68.02 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: 1.48
• LOG S: -4.21
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4