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

• ChemBase ID: 502514
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: n1c(noc1CCCc1c[nH]c2c1cccc2)C1CC1
• Canonical SMILES: C(Cc1c[nH]c2c1cccc2)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C16H17N3O/c1-2-6-14-13(5-1)12(10-17-14)4-3-7-15-18-16(19-20-15)11-8-9-11/h1-2,5-6,10-11,17H,3-4,7-9H2
• InChIKey: PVMNXLLCJIBCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-1H-indole
• IUPAC Traditional name: 3-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-1H-indole
• Synonyms: 3-[3-(3-cyclopropyl-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): 3.994631
• LogD (pH = 7.4): 3.9946313
• Log P: 3.9946313
• Molar Refractivity: 78.1488 cm^3
• Polarizability: 30.319948 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: 2.94
• LOG S: -3.66
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5