1,2-dimethyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol

• ChemBase ID: 845154
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c1(c2nc(no2)C2COCC2)c(n(c2c1cc(cc2)O)C)C
• Canonical SMILES: Oc1ccc2c(c1)c(c1onc(n1)C1COCC1)c(n2C)C
• InChI: InChI=1S/C16H17N3O3/c1-9-14(12-7-11(20)3-4-13(12)19(9)2)16-17-15(18-22-16)10-5-6-21-8-10/h3-4,7,10,20H,5-6,8H2,1-2H3
• InChIKey: MYPHTYDJVIUIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.50377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.618749
• LogD (pH = 7.4): 2.6153996
• Log P: 2.6187918
• Molar Refractivity: 93.5096 cm^3
• Polarizability: 32.30137 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -2.32
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 2