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

• ChemBase ID: 759254
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: n1c(onc1COC)CN(Cc1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccc(cc1)S(=O)(=O)C)CC
• InChI: InChI=1S/C15H21N3O4S/c1-4-18(10-15-16-14(11-21-2)17-22-15)9-12-5-7-13(8-6-12)23(3,19)20/h5-8H,4,9-11H2,1-3H3
• InChIKey: LBWUYLKVZMETRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0245937
• LogD (pH = 7.4): 1.1055512
• Log P: 1.1066874
• Molar Refractivity: 88.9864 cm^3
• Polarizability: 34.322666 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.24
• LOG S: -0.46
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 8