2-[1-(2-chlorophenyl)-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 370179
• Molecular Formular: C14H15ClN4O2
• Molecular Mass: 306.7475
• Monoisotopic Mass: 306.08835342
• SMILES: n1(c(nc(n1)CC(=O)N)C1COCC1)c1c(Cl)cccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1COCC1)c1ccccc1Cl
• InChI: InChI=1S/C14H15ClN4O2/c15-10-3-1-2-4-11(10)19-14(9-5-6-21-8-9)17-13(18-19)7-12(16)20/h1-4,9H,5-8H2,(H2,16,20)
• InChIKey: VCRUKOXXOWIIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0467615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6793834
• LogD (pH = 7.4): 1.6794211
• Log P: 1.6794215
• Molar Refractivity: 79.6257 cm^3
• Polarizability: 30.585752 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.2
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4