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

• ChemBase ID: 364053
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCCCc1cccnc1
• InChI: InChI=1S/C23H25N5O2/c29-21(25-14-4-6-17-5-3-13-24-15-17)10-12-23-28-27-22(30-23)11-9-18-16-26-20-8-2-1-7-19(18)20/h1-3,5,7-8,13,15-16,26H,4,6,9-12,14H2,(H,25,29)
• InChIKey: KGBFLMUUEKODMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide
• IUPAC Traditional name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide
• Synonyms: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(3-pyridinyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9676565
• LogD (pH = 7.4): 2.0587811
• Log P: 2.0601122
• Molar Refractivity: 115.6983 cm^3
• Polarizability: 44.70762 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.28
• LOG S: -5.82
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 10