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

• ChemBase ID: 338160
• Molecular Formular: C17H15N3OS
• Molecular Mass: 309.3855
• Monoisotopic Mass: 309.09358312
• SMILES: c1(nc(on1)CCCc1c[nH]c2c1cccc2)c1sccc1
• Canonical SMILES: C(Cc1c[nH]c2c1cccc2)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C17H15N3OS/c1-2-7-14-13(6-1)12(11-18-14)5-3-9-16-19-17(20-21-16)15-8-4-10-22-15/h1-2,4,6-8,10-11,18H,3,5,9H2
• InChIKey: KBYRJGZFIQUULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indole
• IUPAC Traditional name: 3-{3-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indole
• Synonyms: 3-{3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.316652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7624044
• LogD (pH = 7.4): 4.7624044
• Log P: 4.7624044
• Molar Refractivity: 98.4262 cm^3
• Polarizability: 34.55918 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.45
• LOG S: -5.25
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5