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

• ChemBase ID: 352051
• Molecular Formular: C22H26N4O4
• Molecular Mass: 410.46624
• Monoisotopic Mass: 410.19540533
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C22H26N4O4/c1-16(29-18-7-5-13-23-15-18)14-24-20(27)10-12-22-26-25-21(30-22)11-9-17-6-3-4-8-19(17)28-2/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,24,27)
• InChIKey: FCSOBAZLTPDPRE-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)propyl]propanamide
• IUPAC Traditional name: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(pyridin-3-yloxy)propyl]propanamide
• Synonyms: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(3-pyridinyloxy)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610139
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3387787
• LogD (pH = 7.4): 1.4056593
• Log P: 1.4066006
• Molar Refractivity: 112.0774 cm^3
• Polarizability: 42.73576 Å^3
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.77
• LOG S: -4.84
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 10