2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 866217
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(nc(nn1CCO)C1CCOCC1)c1c2oc(cc2ccc1)C
• Canonical SMILES: OCCn1nc(nc1c1cccc2c1oc(c2)C)C1CCOCC1
• InChI: InChI=1S/C18H21N3O3/c1-12-11-14-3-2-4-15(16(14)24-12)18-19-17(20-21(18)7-8-22)13-5-9-23-10-6-13/h2-4,11,13,22H,5-10H2,1H3
• InChIKey: AJCNTVTYHQOYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[5-(2-methyl-1-benzofuran-7-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2805765
• LogD (pH = 7.4): 2.2805967
• Log P: 2.280597
• Molar Refractivity: 112.8953 cm^3
• Polarizability: 35.98248 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -3.53
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 4