4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylsulfamoyl)ethyl]butanamide

• ChemBase ID: 568662
• Molecular Formular: C16H22N4O5S
• Molecular Mass: 382.43468
• Monoisotopic Mass: 382.13109082
• SMILES: n1c(noc1CCCC(=O)NCCS(=O)(=O)NC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CCCC(=O)NCCS(=O)(=O)NC
• InChI: InChI=1S/C16H22N4O5S/c1-17-26(22,23)10-9-18-14(21)7-4-8-15-19-16(20-25-15)12-5-3-6-13(11-12)24-2/h3,5-6,11,17H,4,7-10H2,1-2H3,(H,18,21)
• InChIKey: BJJDWGYGPWMEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylsulfamoyl)ethyl]butanamide
• IUPAC Traditional name: 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylsulfamoyl)ethyl]butanamide
• Synonyms: 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-{2-[(methylamino)sulfonyl]ethyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.692905
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.64115834
• LogD (pH = 7.4): 0.64113843
• Log P: 0.64115864
• Molar Refractivity: 106.3207 cm^3
• Polarizability: 37.740242 Å^3
• Polar Surface Area: 123.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.45
• LOG S: -2.38
• Polar Surface Area: 123.42 Å^2
• Rotatable Bonds: 9