2-methanesulfonyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 550624
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: n1c(noc1CN(C(=O)CS(=O)(=O)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)CS(=O)(=O)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H17N3O4S/c1-3-9-18(14(19)11-23(2,20)21)10-13-16-15(17-22-13)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3
• InChIKey: PBFMEDMERKSTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-methanesulfonyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-(methylsulfonyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.509526
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1801201
• LogD (pH = 7.4): 1.1481022
• Log P: 1.180544
• Molar Refractivity: 97.1137 cm^3
• Polarizability: 33.789726 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.43
• LOG S: -3.06
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 7