5-ethoxy-2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-3-carboxamide

• ChemBase ID: 462067
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(C(=O)NC(c2nc([nH]n2)C)C)c(oc2c1cc(cc2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)NC(c1n[nH]c(n1)C)C)c(o2)C
• InChI: InChI=1S/C17H20N4O3/c1-5-23-12-6-7-14-13(8-12)15(10(3)24-14)17(22)18-9(2)16-19-11(4)20-21-16/h6-9H,5H2,1-4H3,(H,18,22)(H,19,20,21)
• InChIKey: HEBKJSJVERWDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-3-carboxamide
• IUPAC Traditional name: 5-ethoxy-2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-3-carboxamide
• Synonyms: 5-ethoxy-2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1646283
• LogD (pH = 7.4): 2.155196
• Log P: 2.1650422
• Molar Refractivity: 91.1551 cm^3
• Polarizability: 34.640102 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.01
• LOG S: -3.31
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5