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

• ChemBase ID: 387606
• Molecular Formular: C18H17N3OS
• Molecular Mass: 323.41208
• Monoisotopic Mass: 323.10923318
• SMILES: n1c(noc1CCCc1c[nH]c2c1cccc2)Cc1cscc1
• Canonical SMILES: C(Cc1c[nH]c2c1cccc2)Cc1onc(n1)Cc1cscc1
• InChI: InChI=1S/C18H17N3OS/c1-2-6-16-15(5-1)14(11-19-16)4-3-7-18-20-17(21-22-18)10-13-8-9-23-12-13/h1-2,5-6,8-9,11-12,19H,3-4,7,10H2
• InChIKey: KUIVWXXNTXNYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indole
• IUPAC Traditional name: 3-{3-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indole
• Synonyms: 3-{3-[3-(3-thienylmethyl)-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): 4.823052
• LogD (pH = 7.4): 4.8230524
• Log P: 4.8230524
• Molar Refractivity: 92.5773 cm^3
• Polarizability: 35.600655 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.17
• LOG S: -5.12
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6