6-ethyl-1,5-dimethyl-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase ID: 793599
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)c1nc(no1)c1nnc(cc1)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C16H17N5O2/c1-5-13-9(2)8-11(16(22)21(13)4)15-17-14(20-23-15)12-7-6-10(3)18-19-12/h6-8H,5H2,1-4H3
• InChIKey: WPMHEXOFHHOTCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-1,5-dimethyl-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-ethyl-1,5-dimethyl-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-one
• Synonyms: 6-ethyl-1,5-dimethyl-3-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8981838
• LogD (pH = 7.4): 1.8982009
• Log P: 1.8982011
• Molar Refractivity: 99.4495 cm^3
• Polarizability: 32.375534 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.95
• LOG S: -3.14
• Polar Surface Area: 86.7 Å^2
• Rotatable Bonds: 3