{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(ethyl)methylamine

• ChemBase ID: 423291
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: n1c(noc1CN(CC)C)c1ccc(cc1)Cl
• Canonical SMILES: CCN(Cc1onc(n1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C12H14ClN3O/c1-3-16(2)8-11-14-12(15-17-11)9-4-6-10(13)7-5-9/h4-7H,3,8H2,1-2H3
• InChIKey: AJGIBLXVBQTIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(ethyl)methylamine
• IUPAC Traditional name: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(ethyl)methylamine
• Synonyms: N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2796031
• LogD (pH = 7.4): 2.8685083
• Log P: 3.161315
• Molar Refractivity: 79.5083 cm^3
• Polarizability: 26.475964 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -1.79
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3