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

• ChemBase ID: 432595
• Molecular Formular: C16H20ClN3O2
• Molecular Mass: 321.8019
• Monoisotopic Mass: 321.12440458
• SMILES: n1c(noc1CN(CC1OCCC1)CC)c1cc(Cl)ccc1
• Canonical SMILES: CCN(Cc1onc(n1)c1cccc(c1)Cl)CC1CCCO1
• InChI: InChI=1S/C16H20ClN3O2/c1-2-20(10-14-7-4-8-21-14)11-15-18-16(19-22-15)12-5-3-6-13(17)9-12/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3
• InChIKey: DEIIDUAOXMFROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(ethyl)(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(ethyl)(oxolan-2-ylmethyl)amine
• Synonyms: N-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(tetrahydro-2-furanylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7544588
• LogD (pH = 7.4): 3.2575834
• Log P: 3.478033
• Molar Refractivity: 97.763 cm^3
• Polarizability: 33.810978 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.35
• LOG S: -2.37
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5