4,6-dimethyl-2-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 349688
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H17N5O3/c1-10-9-11(2)20-17(24)14(10)16(23)19-8-6-13-21-15(22-25-13)12-5-3-4-7-18-12/h3-5,7,9H,6,8H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: HSGHLCKMVULOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-2-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyridine-3-carboxamide
• Synonyms: 4,6-dimethyl-2-oxo-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.98546296
• LogD (pH = 7.4): 0.9853723
• Log P: 0.9854643
• Molar Refractivity: 103.0769 cm^3
• Polarizability: 34.486584 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.3
• LOG S: -3.24
• Polar Surface Area: 113.77 Å^2
• Rotatable Bonds: 5