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

• ChemBase ID: 597377
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: o1c(nnc1CC)SCC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C17H22N4O3S/c1-2-15-19-20-17(24-15)25-12-16(22)21(11-14-7-5-9-23-14)10-13-6-3-4-8-18-13/h3-4,6,8,14H,2,5,7,9-12H2,1H3
• InChIKey: LSLVKTKCQQZLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.623262
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.88698953
• LogD (pH = 7.4): 0.9044463
• Log P: 0.9046738
• Molar Refractivity: 96.3194 cm^3
• Polarizability: 36.779274 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.18
• LOG S: -2.0
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 8