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

• ChemBase ID: 676627
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1c(noc1CCCc1c[nH]c2c1cccc2)CCOC
• Canonical SMILES: COCCc1noc(n1)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H19N3O2/c1-20-10-9-15-18-16(21-19-15)8-4-5-12-11-17-14-7-3-2-6-13(12)14/h2-3,6-7,11,17H,4-5,8-10H2,1H3
• InChIKey: AZTMLVZNCMHTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.316652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2406445
• LogD (pH = 7.4): 3.2406447
• Log P: 3.2406447
• Molar Refractivity: 81.9024 cm^3
• Polarizability: 31.733868 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -2.79
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7