3,6-dimethyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 680071
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC(c1n(cnn1)C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C16H18N4O2/c1-9-5-6-12-10(2)14(22-13(12)7-9)16(21)18-11(3)15-19-17-8-20(15)4/h5-8,11H,1-4H3,(H,18,21)
• InChIKey: NUERAPWXMQAJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6-dimethyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.00998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6645695
• LogD (pH = 7.4): 1.6646862
• Log P: 1.6646876
• Molar Refractivity: 85.3353 cm^3
• Polarizability: 32.044598 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.33