5-(propan-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 837198
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(nc(on1)CCNC(=O)c1noc(c1)C(C)C)c1ncccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N5O3/c1-10(2)13-9-12(20-23-13)16(22)18-8-6-14-19-15(21-24-14)11-5-3-4-7-17-11/h3-5,7,9-10H,6,8H2,1-2H3,(H,18,22)
• InChIKey: BSLVFAROBSNCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.397314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2795434
• LogD (pH = 7.4): 2.2795396
• Log P: 2.2795434
• Molar Refractivity: 97.3857 cm^3
• Polarizability: 32.446926 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.94
• LOG S: -2.39
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 6