N-[(5-ethylpyridin-2-yl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase ID: 730947
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(nc(on1)CCC(=O)NCc1ncc(cc1)CC)c1c(OC)cccc1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CCc1onc(n1)c1ccccc1OC
• InChI: InChI=1S/C20H22N4O3/c1-3-14-8-9-15(21-12-14)13-22-18(25)10-11-19-23-20(24-27-19)16-6-4-5-7-17(16)26-2/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: NIOZISPJNNKOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethylpyridin-2-yl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC Traditional name: N-[(5-ethylpyridin-2-yl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• Synonyms: N-[(5-ethylpyridin-2-yl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9211102
• LogD (pH = 7.4): 2.9703677
• Log P: 2.971036
• Molar Refractivity: 112.177 cm^3
• Polarizability: 39.11449 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.28
• LOG S: -1.67
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 8