8-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 835060
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: n1c(c2c3NCCCc3ccc2)[nH]nc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)c1cccc2c1NCCC2
• InChI: InChI=1S/C15H18N4O/c1-3-10-4-2-7-16-13(10)12(5-1)15-17-14(18-19-15)11-6-8-20-9-11/h1,3,5,11,16H,2,4,6-9H2,(H,17,18,19)
• InChIKey: NMGXXMPZTSAYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 8-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline
• Synonyms: 8-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.556246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2315032
• LogD (pH = 7.4): 2.0180771
• Log P: 2.2396038
• Molar Refractivity: 90.7456 cm^3
• Polarizability: 29.624578 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -3.46
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2