3-ethyl-N-(1H-indol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 405330
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c1(C(=O)Nc2c3c([nH]c2)cccc3)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)Nc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C15H15N3O2/c1-3-11-14(9(2)20-18-11)15(19)17-13-8-16-12-7-5-4-6-10(12)13/h4-8,16H,3H2,1-2H3,(H,17,19)
• InChIKey: WMZPAFZLYQETJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-(1H-indol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3-ethyl-N-(1H-indol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
• Synonyms: 3-ethyl-N-1H-indol-3-yl-5-methyl-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.635645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5598989
• LogD (pH = 7.4): 2.559903
• Log P: 2.5599053
• Molar Refractivity: 78.4881 cm^3
• Polarizability: 29.495058 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -2.71
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3