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

• ChemBase ID: 625655
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c(noc1c1cnc(NCCNC(=O)C)cc1)c1c(C)cccc1
• Canonical SMILES: CC(=O)NCCNc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C18H19N5O2/c1-12-5-3-4-6-15(12)17-22-18(25-23-17)14-7-8-16(21-11-14)20-10-9-19-13(2)24/h3-8,11H,9-10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: BNOJTNPPGFKIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268623
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6066847
• LogD (pH = 7.4): 2.725938
• Log P: 2.7277038
• Molar Refractivity: 117.972 cm^3
• Polarizability: 36.573444 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -3.73
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6