3-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-indole

• ChemBase ID: 685776
• Molecular Formular: C17H14N4O
• Molecular Mass: 290.31926
• Monoisotopic Mass: 290.11676109
• SMILES: n1c(noc1CCc1c[nH]c2c1cccc2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H14N4O/c1-2-6-15-14(5-1)12(11-19-15)7-8-16-20-17(21-22-16)13-4-3-9-18-10-13/h1-6,9-11,19H,7-8H2
• InChIKey: RLNNSHKBYFGVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.133383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.46296
• LogD (pH = 7.4): 3.4686937
• Log P: 3.4687674
• Molar Refractivity: 94.7784 cm^3
• Polarizability: 33.162968 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.36
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4