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

• ChemBase ID: 691522
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCn1nnc(c1)C
• Canonical SMILES: Cc1nnn(c1)CCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C15H15N5O2/c1-11-10-20(19-17-11)8-7-16-15(21)13-9-14(22-18-13)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,16,21)
• InChIKey: SIIDJADHFGDKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.730271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3452541
• LogD (pH = 7.4): 1.3452578
• Log P: 1.3452597
• Molar Refractivity: 92.0577 cm^3
• Polarizability: 31.090672 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -2.04
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5