1-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]isoquinoline

• ChemBase ID: 824697
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1c(onc1C1COCC1)c1c2c(ccn1)cccc2
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1nccc2c1cccc2
• InChI: InChI=1S/C15H13N3O2/c1-2-4-12-10(3-1)5-7-16-13(12)15-17-14(18-20-15)11-6-8-19-9-11/h1-5,7,11H,6,8-9H2
• InChIKey: OHNHQMSVYLMOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5411472
• LogD (pH = 7.4): 2.5411477
• Log P: 2.5411477
• Molar Refractivity: 84.3171 cm^3
• Polarizability: 29.593113 Å^3
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.88
• LOG S: -2.75
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 2