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

• ChemBase ID: 420945
• Molecular Formular: C19H20ClN3O2
• Molecular Mass: 357.834
• Monoisotopic Mass: 357.12440458
• SMILES: n1c(noc1CN(CCOc1ccc(cc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)CCOc1ccc(cc1)C
• InChI: InChI=1S/C19H20ClN3O2/c1-14-6-8-17(9-7-14)24-11-10-23(2)13-18-21-19(22-25-18)15-4-3-5-16(20)12-15/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: VUAVXPDYEATZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3781447
• LogD (pH = 7.4): 4.7580237
• Log P: 4.9099813
• Molar Refractivity: 110.3531 cm^3
• Polarizability: 38.505085 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.68
• LOG S: -3.87
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 7