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

• ChemBase ID: 541962
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c1(noc(c1)CCC)C(=O)NCCn1cccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCn1cccc1
• InChI: InChI=1S/C13H17N3O2/c1-2-5-11-10-12(15-18-11)13(17)14-6-9-16-7-3-4-8-16/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,14,17)
• InChIKey: MOSJGGGJJBIDCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.395452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0698912
• LogD (pH = 7.4): 2.0698874
• Log P: 2.0698915
• Molar Refractivity: 69.1223 cm^3
• Polarizability: 25.608412 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -2.19
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 6