{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methanamine

• ChemBase ID: 397478
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1c(noc1c1ccc(cc1)CN)C1COCC1
• Canonical SMILES: NCc1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H15N3O2/c14-7-9-1-3-10(4-2-9)13-15-12(16-18-13)11-5-6-17-8-11/h1-4,11H,5-8,14H2
• InChIKey: JJKGTFCWJDMSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6018969
• LogD (pH = 7.4): -0.4038111
• Log P: 1.5190558
• Molar Refractivity: 78.8692 cm^3
• Polarizability: 26.32915 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -0.49
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3