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

• ChemBase ID: 651792
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c1(noc(c1)CCC)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C16H22N4O2/c1-3-5-13-10-14(20-22-13)16(21)18-9-4-8-17-15-7-6-12(2)11-19-15/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,17,19)(H,18,21)
• InChIKey: UZOMMCSFXDJEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.415519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9700019
• LogD (pH = 7.4): 2.0422597
• Log P: 2.1892755
• Molar Refractivity: 87.7238 cm^3
• Polarizability: 31.745773 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -3.02
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 8