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

• ChemBase ID: 556859
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H27N5O2/c1-3-17-8-10-19(25-14-17)16-29(2)24(30)13-12-23-28-27-22(31-23)11-9-18-15-26-21-7-5-4-6-20(18)21/h4-8,10,14-15,26H,3,9,11-13,16H2,1-2H3
• InChIKey: DLCSTKGHABVGHH-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}-N-methylpropanamide
• IUPAC Traditional name: N-[(5-ethylpyridin-2-yl)methyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• Synonyms: N-[(5-ethyl-2-pyridinyl)methyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.13493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5411534
• LogD (pH = 7.4): 2.589367
• Log P: 2.5900204
• Molar Refractivity: 120.359 cm^3
• Polarizability: 46.47107 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -6.21
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 8