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

• ChemBase ID: 549848
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N5O2/c1-2-16-7-9-18(24-13-16)15-26-21(29)10-12-23-28-27-22(30-23)11-8-17-14-25-20-6-4-3-5-19(17)20/h3-7,9,13-14,25H,2,8,10-12,15H2,1H3,(H,26,29)
• InChIKey: QPGXERUEKZXVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.838416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3167188
• LogD (pH = 7.4): 2.36568
• Log P: 2.3663442
• Molar Refractivity: 115.4623 cm^3
• Polarizability: 44.628437 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.86
• LOG S: -5.9
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 8