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

• ChemBase ID: 866092
• Molecular Formular: C20H18ClN5O2
• Molecular Mass: 395.84222
• Monoisotopic Mass: 395.11490252
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)c1ccncc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1Cl)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H18ClN5O2/c1-13-17(23-20(27-13)15-5-3-4-6-16(15)21)11-26(2)12-18-24-19(25-28-18)14-7-9-22-10-8-14/h3-10H,11-12H2,1-2H3
• InChIKey: ZMJMLILGFNVIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• Synonyms: 1-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.207957
• LogD (pH = 7.4): 3.660453
• Log P: 3.670724
• Molar Refractivity: 127.6539 cm^3
• Polarizability: 41.3712 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.27
• LOG S: -3.25
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6