5-(2,3-dihydro-1-benzofuran-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 855401
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: n1c([nH]nc1C1CCOCC1)C1Oc2c(C1)cccc2
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C15H17N3O2/c1-2-4-12-11(3-1)9-13(20-12)15-16-14(17-18-15)10-5-7-19-8-6-10/h1-4,10,13H,5-9H2,(H,16,17,18)
• InChIKey: BIDOMWJNTGKLOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1-benzofuran-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2,3-dihydro-1-benzofuran-2-yl)-5-(oxan-4-yl)-2H-1,2,4-triazole
• Synonyms: 5-(2,3-dihydro-1-benzofuran-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.68304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.356269
• LogD (pH = 7.4): 2.3351357
• Log P: 2.356563
• Molar Refractivity: 75.7523 cm^3
• Polarizability: 28.500185 Å^3
• Polar Surface Area: 60.03 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: 1.08
• LOG S: -2.1
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2