[({[3-(4-chloro-3,5-dimethylphenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)(ethoxy)phosphoryl](propan-2-yl)amine

• ChemBase ID: 86532
• Molecular Formular: C17H25ClN3O4PS
• Molecular Mass: 433.889861
• Monoisotopic Mass: 433.09919161
• SMILES: n1c(onc1COc1cc(c(c(c1)C)Cl)C)CSP(=O)(NC(C)C)OCC
• Canonical SMILES: CCOP(=O)(NC(C)C)SCc1onc(n1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C17H25ClN3O4PS/c1-6-24-26(22,21-11(2)3)27-10-16-19-15(20-25-16)9-23-14-7-12(4)17(18)13(5)8-14/h7-8,11H,6,9-10H2,1-5H3,(H,21,22)
• InChIKey: BBOLREWYGLFGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[3-(4-chloro-3,5-dimethylphenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)(ethoxy)phosphoryl](propan-2-yl)amine
• IUPAC Traditional name: ({[3-(4-chloro-3,5-dimethylphenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl(ethoxy)phosphoryl)(isopropyl)amine
• Synonyms: 3-(4-Chloro-3,5-dimethylphenoxymethyl)-5-[(O-ethyl-N-isoproylphosphonyl)thiomethyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00105598
• PubChem SID: 162073648
• PubChem CID: 2799259

CALCULATED PROPERTIES

• Acid pKa: 13.7493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5465603
• LogD (pH = 7.4): 4.5465603
• Log P: 4.5465603
• Molar Refractivity: 110.4373 cm^3
• Polarizability: 42.327057 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true