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

• ChemBase ID: 410527
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: c1(nc(no1)C)C(N(CC(=O)NCCc1ccc(Cl)cc1)C)C
• Canonical SMILES: O=C(CN(C(c1onc(n1)C)C)C)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN4O2/c1-11(16-19-12(2)20-23-16)21(3)10-15(22)18-9-8-13-4-6-14(17)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,18,22)
• InChIKey: JMHVYHYDLGTFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.314289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2169607
• LogD (pH = 7.4): 2.4565842
• Log P: 2.4606812
• Molar Refractivity: 90.638 cm^3
• Polarizability: 34.317947 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -3.29
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7