N-[2-(furan-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 714489
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(noc(c1)CCC)C(=O)NCCc1occc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCc1ccco1
• InChI: InChI=1S/C13H16N2O3/c1-2-4-11-9-12(15-18-11)13(16)14-7-6-10-5-3-8-17-10/h3,5,8-9H,2,4,6-7H2,1H3,(H,14,16)
• InChIKey: ZVTMDGCYCFWSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(2-furyl)ethyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.410821
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8092897
• LogD (pH = 7.4): 1.809286
• Log P: 1.8092898
• Molar Refractivity: 67.2467 cm^3
• Polarizability: 24.796421 Å^3
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.69
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 4