N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 436831
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(noc(c1)CCC)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C15H20N4O2/c1-3-4-12-9-14(19-21-12)15(20)18-8-7-17-13-5-6-16-10-11(13)2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,17)(H,18,20)
• InChIKey: CTBROCWPVJMCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.399638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55027497
• LogD (pH = 7.4): 0.602649
• Log P: 1.5348582
• Molar Refractivity: 82.5449 cm^3
• Polarizability: 29.907444 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -2.64
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7