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

• ChemBase ID: 552719
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(nc(on1)CCN1CCOCC1)c1c2c([nH]cc2)ccc1
• Canonical SMILES: O1CCN(CC1)CCc1onc(n1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H18N4O2/c1-2-13(12-4-6-17-14(12)3-1)16-18-15(22-19-16)5-7-20-8-10-21-11-9-20/h1-4,6,17H,5,7-11H2
• InChIKey: IARAAHKOSHNQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9557495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96107423
• LogD (pH = 7.4): 2.1706908
• Log P: 2.2647305
• Molar Refractivity: 94.8153 cm^3
• Polarizability: 33.384037 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -1.52
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 4