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

• ChemBase ID: 484692
• Molecular Formular: C18H19ClN4O
• Molecular Mass: 342.82266
• Monoisotopic Mass: 342.12473893
• SMILES: n1c(noc1CN(Cc1ncc(cc1)CC)C)c1cc(Cl)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1onc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H19ClN4O/c1-3-13-7-8-16(20-10-13)11-23(2)12-17-21-18(22-24-17)14-5-4-6-15(19)9-14/h4-10H,3,11-12H2,1-2H3
• InChIKey: JDUNCCGLDDENLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9666388
• LogD (pH = 7.4): 4.374078
• Log P: 4.3827615
• Molar Refractivity: 106.3354 cm^3
• Polarizability: 36.926353 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.44
• LOG S: -3.54
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5