3-{[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}-N-methyl-N-(2-methylpropyl)benzamide

• ChemBase ID: 711771
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: S(=O)(=O)(NCc1nnc(o1)CC)c1cc(C(=O)N(CC(C)C)C)ccc1
• Canonical SMILES: CCc1nnc(o1)CNS(=O)(=O)c1cccc(c1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-5-15-19-20-16(25-15)10-18-26(23,24)14-8-6-7-13(9-14)17(22)21(4)11-12(2)3/h6-9,12,18H,5,10-11H2,1-4H3
• InChIKey: VCNXZRLKGNDQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}-N-methyl-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 3-{[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}-N-methyl-N-(2-methylpropyl)benzamide
• Synonyms: 3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}sulfonyl)-N-isobutyl-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94791096
• LogD (pH = 7.4): 0.94658273
• Log P: 0.94792813
• Molar Refractivity: 99.6614 cm^3
• Polarizability: 37.875595 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -3.02
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 7