3-chloro-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase ID: 527774
• Molecular Formular: C14H12ClN3O2
• Molecular Mass: 289.71698
• Monoisotopic Mass: 289.06180432
• SMILES: c1(c2nc(no2)C2COCC2)[nH]c2c(c1Cl)cccc2
• Canonical SMILES: Clc1c([nH]c2c1cccc2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H12ClN3O2/c15-11-9-3-1-2-4-10(9)16-12(11)14-17-13(18-20-14)8-5-6-19-7-8/h1-4,8,16H,5-7H2
• InChIKey: GRMVNGBTNBEZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC Traditional name: 3-chloro-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• Synonyms: 3-chloro-2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.779528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.945944
• LogD (pH = 7.4): 2.9457905
• Log P: 2.9459462
• Molar Refractivity: 86.1646 cm^3
• Polarizability: 30.07988 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -2.55
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 2