3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(pyridin-3-yloxy)propyl]propanamide

• ChemBase ID: 649435
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(nc(on1)CCC(=O)NCCCOc1cnccc1)c1c(C)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1C)NCCCOc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-15-6-2-3-8-17(15)20-23-19(27-24-20)10-9-18(25)22-12-5-13-26-16-7-4-11-21-14-16/h2-4,6-8,11,14H,5,9-10,12-13H2,1H3,(H,22,25)
• InChIKey: BKUFYEHEVAEQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(pyridin-3-yloxy)propyl]propanamide
• IUPAC Traditional name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(pyridin-3-yloxy)propyl]propanamide
• Synonyms: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(pyridin-3-yloxy)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4632266
• LogD (pH = 7.4): 2.5326488
• Log P: 2.5336282
• Molar Refractivity: 112.44 cm^3
• Polarizability: 39.114155 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.0
• LOG S: -3.58
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 9