benzyl(butyl){[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase ID: 605783
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: n1c(onc1CCc1ccccc1)CN(Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(Cc1onc(n1)CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-2-3-16-25(17-20-12-8-5-9-13-20)18-22-23-21(24-26-22)15-14-19-10-6-4-7-11-19/h4-13H,2-3,14-18H2,1H3
• InChIKey: JAOBZHTVOOCAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(butyl){[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: benzyl(butyl){[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• Synonyms: N-benzyl-N-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-butanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9527457
• LogD (pH = 7.4): 5.4214096
• Log P: 5.619433
• Molar Refractivity: 106.9773 cm^3
• Polarizability: 40.74421 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.9
• LOG S: -4.19
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 8