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

• ChemBase ID: 547432
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1noc(c1)COc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H19N5O4/c1-10(16-19-11(2)20-21-16)18-17(23)13-8-12(26-22-13)9-25-15-7-5-4-6-14(15)24-3/h4-8,10H,9H2,1-3H3,(H,18,23)(H,19,20,21)
• InChIKey: GIGWBAAHNQGNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.026629
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.638758
• LogD (pH = 7.4): 1.6293161
• Log P: 1.6391718
• Molar Refractivity: 94.439 cm^3
• Polarizability: 34.851532 Å^3
• Polar Surface Area: 115.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.09
• LOG S: -3.04
• Polar Surface Area: 115.16 Å^2
• Rotatable Bonds: 7