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

• ChemBase ID: 528183
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O/c1-21(14-8-3-2-4-9-14)12-17-19-16(20-22-17)11-13-7-5-6-10-15(13)18/h5-7,10,14H,2-4,8-9,11-12H2,1H3
• InChIKey: OAZMNKQIIQXHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2797098
• LogD (pH = 7.4): 3.9919262
• Log P: 4.47081
• Molar Refractivity: 89.7091 cm^3
• Polarizability: 34.186993 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.91
• LOG S: -3.15
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5