3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]propanamide

• ChemBase ID: 479932
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCCOc1cnccc1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCCOc1cccnc1
• InChI: InChI=1S/C21H24N4O4/c1-27-18-7-3-2-5-16(18)8-10-20-24-25-21(29-20)11-9-19(26)23-13-14-28-17-6-4-12-22-15-17/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,26)
• InChIKey: HRONSVXNYGEBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]propanamide
• IUPAC Traditional name: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]propanamide
• Synonyms: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(3-pyridinyloxy)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.989062
• Log P: 0.9900256
• Molar Refractivity: 107.6586 cm^3
• Polarizability: 40.900692 Å^3
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 14.537285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9207431

供应商提供(Chembridge)

• Log P: 0.46
• LOG S: -4.38
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 10
• H Acceptors: 7
• H Donor: 1