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

• ChemBase ID: 387480
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCCn1ncnc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCCn1cncn1
• InChI: InChI=1S/C15H15N5O2/c21-15(17-7-4-8-20-11-16-10-18-20)13-9-14(22-19-13)12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H,17,21)
• InChIKey: FCQZMUGRUHZETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.750005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9679604
• LogD (pH = 7.4): 0.9682006
• Log P: 0.9682054
• Molar Refractivity: 93.1487 cm^3
• Polarizability: 31.160498 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: 0.08
• LOG S: -2.75
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6