dimethyl({5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)amine

• ChemBase ID: 450954
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: n1c(noc1c1oc(cc1)CN(C)C)c1nnccc1
• Canonical SMILES: CN(Cc1ccc(o1)c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C13H13N5O2/c1-18(2)8-9-5-6-11(19-9)13-15-12(17-20-13)10-4-3-7-14-16-10/h3-7H,8H2,1-2H3
• InChIKey: IJPWMHZLUZEXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)amine
• IUPAC Traditional name: dimethyl({5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-{5-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-furyl}methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.65
• LOG S: -0.73
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): -1.6617734
• LogD (pH = 7.4): 0.12974605
• Log P: 1.0812496
• Molar Refractivity: 95.3323 cm^3
• Polarizability: 28.174728 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5