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

• ChemBase ID: 340457
• Molecular Formular: C16H16ClN5O
• Molecular Mass: 329.78414
• Monoisotopic Mass: 329.10433784
• SMILES: n1c(noc1CN(C(c1ncncc1)C)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H16ClN5O/c1-11(14-7-8-18-10-19-14)22(2)9-15-20-16(21-23-15)12-3-5-13(17)6-4-12/h3-8,10-11H,9H2,1-2H3
• InChIKey: DAKBAIGTFVOFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8984427
• LogD (pH = 7.4): 3.201621
• Log P: 3.2072508
• Molar Refractivity: 100.0083 cm^3
• Polarizability: 34.284225 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.77
• LOG S: -2.14
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 5