2-[1-butyl-5-(5-ethoxyfuran-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 491690
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: c1(nc(nn1CCCC)CC(=O)N)c1oc(cc1)OCC
• Canonical SMILES: CCCCn1nc(nc1c1ccc(o1)OCC)CC(=O)N
• InChI: InChI=1S/C14H20N4O3/c1-3-5-8-18-14(16-12(17-18)9-11(15)19)10-6-7-13(21-10)20-4-2/h6-7H,3-5,8-9H2,1-2H3,(H2,15,19)
• InChIKey: LTDLUEXXBHCPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-butyl-5-(5-ethoxyfuran-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-butyl-5-(5-ethoxyfuran-2-yl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-butyl-5-(5-ethoxy-2-furyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -2.83
• Polar Surface Area: 96.17 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.359641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7245477
• LogD (pH = 7.4): 1.724549
• Log P: 1.724549
• Molar Refractivity: 98.7574 cm^3
• Polarizability: 29.980217 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 8