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

• ChemBase ID: 700700
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: n1c(noc1CN(C(=O)c1cc(=O)n(cc1)CC)C)c1ccncc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H17N5O3/c1-3-22-9-6-13(10-15(22)23)17(24)21(2)11-14-19-16(20-25-14)12-4-7-18-8-5-12/h4-10H,3,11H2,1-2H3
• InChIKey: ABPUACMRQQOBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.73736566
• LogD (pH = 7.4): 0.7379082
• Log P: 0.7379151
• Molar Refractivity: 103.1153 cm^3
• Polarizability: 34.47648 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.19
• LOG S: -3.15
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 5