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

• ChemBase ID: 721466
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-2-8-21-11-18-19-15(21)10-17-16(22)13-9-14(23-20-13)12-6-4-3-5-7-12/h3-7,9,11H,2,8,10H2,1H3,(H,17,22)
• InChIKey: GNLIFPQWEDYRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.57744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1867901
• LogD (pH = 7.4): 1.1869047
• Log P: 1.1869087
• Molar Refractivity: 87.3967 cm^3
• Polarizability: 32.92661 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -2.66
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6