N-(2-{[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}ethyl)acetamide

• ChemBase ID: 465574
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NCCNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCCNc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-13(24)19-9-10-20-16-8-7-15(12-21-16)18-22-17(23-25-18)11-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: LFSZLVFMYMESDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}ethyl)acetamide
• Synonyms: N-(2-{[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91258
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0690353
• LogD (pH = 7.4): 2.1888986
• Log P: 2.1906748
• Molar Refractivity: 106.866 cm^3
• Polarizability: 35.889885 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -4.02
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7