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

• ChemBase ID: 430280
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: n1c(noc1CCCc1c[nH]c2c1cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c1-24-16-8-4-6-14(12-16)20-22-19(25-23-20)11-5-7-15-13-21-18-10-3-2-9-17(15)18/h2-4,6,8-10,12-13,21H,5,7,11H2,1H3
• InChIKey: UTURMSLWXWGEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indole
• IUPAC Traditional name: 3-{3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indole
• Synonyms: 3-{3-[3-(3-methoxyphenyl)-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): 4.9266896
• LogD (pH = 7.4): 4.9266896
• Log P: 4.9266896
• Molar Refractivity: 107.9995 cm^3
• Polarizability: 38.420452 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.37
• LOG S: -5.36
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6