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

• ChemBase ID: 602540
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: n1c(noc1C(NC(=O)c1noc(c1)C(C)C)C)c1ncccc1
• Canonical SMILES: CC(c1onc(n1)c1ccccn1)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H17N5O3/c1-9(2)13-8-12(20-23-13)15(22)18-10(3)16-19-14(21-24-16)11-6-4-5-7-17-11/h4-10H,1-3H3,(H,18,22)
• InChIKey: DDTKMGLMIMGMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.099158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6132588
• LogD (pH = 7.4): 2.613251
• Log P: 2.613259
• Molar Refractivity: 97.1802 cm^3
• Polarizability: 32.446056 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.12
• LOG S: -2.54
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5