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

• ChemBase ID: 511414
• Molecular Formular: C19H20ClN3O2
• Molecular Mass: 357.834
• Monoisotopic Mass: 357.12440458
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CCOc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1Cl)CCOc1ccccc1
• InChI: InChI=1S/C19H20ClN3O2/c1-23(11-12-24-16-8-3-2-4-9-16)14-19-21-18(22-25-19)13-15-7-5-6-10-17(15)20/h2-10H,11-14H2,1H3
• InChIKey: BZHSUYYQNBISFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3353212
• LogD (pH = 7.4): 4.3218083
• Log P: 4.372952
• Molar Refractivity: 99.2471 cm^3
• Polarizability: 37.82209 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.92
• LOG S: -3.19
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 8