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

• ChemBase ID: 398551
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCc1c(cncc1)C
• Canonical SMILES: O=C(NCc1ccncc1C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N5O2/c1-15-12-23-11-10-16(15)13-25-20(28)7-9-22-27-26-21(29-22)8-6-17-14-24-19-5-3-2-4-18(17)19/h2-5,10-12,14,24H,6-9,13H2,1H3,(H,25,28)
• InChIKey: WFDUTZOEHRQFOW-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-methylpyridin-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(3-methylpyridin-4-yl)methyl]propanamide
• Synonyms: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(3-methyl-4-pyridinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.564561
• LogD (pH = 7.4): 1.834943
• Log P: 1.8403038
• Molar Refractivity: 111.3835 cm^3
• Polarizability: 42.786037 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.28
• LOG S: -5.26
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 8