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

• ChemBase ID: 489968
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CC1CC1)CCC
• Canonical SMILES: CCCN(Cc1onc(n1)Cc1ccccc1Cl)CC1CC1
• InChI: InChI=1S/C17H22ClN3O/c1-2-9-21(11-13-7-8-13)12-17-19-16(20-22-17)10-14-5-3-4-6-15(14)18/h3-6,13H,2,7-12H2,1H3
• InChIKey: NSTSDFWQRCMHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0342846
• LogD (pH = 7.4): 3.784329
• Log P: 4.370761
• Molar Refractivity: 89.9095 cm^3
• Polarizability: 34.186993 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.91
• LOG S: -3.34
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 6