[(4-methanesulfonylphenyl)methyl](methyl)[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine

• ChemBase ID: 862885
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: S(=O)(=O)(c1ccc(CN(CCc2nc(on2)C)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)S(=O)(=O)C)CCc1noc(n1)C
• InChI: InChI=1S/C14H19N3O3S/c1-11-15-14(16-20-11)8-9-17(2)10-12-4-6-13(7-5-12)21(3,18)19/h4-7H,8-10H2,1-3H3
• InChIKey: SGBJWILTMCTXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methanesulfonylphenyl)methyl](methyl)[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine
• IUPAC Traditional name: [(4-methanesulfonylphenyl)methyl](methyl)[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine
• Synonyms: N-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[4-(methylsulfonyl)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.032533135
• LogD (pH = 7.4): 1.1114619
• Log P: 1.1772535
• Molar Refractivity: 82.4838 cm^3
• Polarizability: 31.616623 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.22
• LOG S: -0.64
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6