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

• ChemBase ID: 324346
• Molecular Formular: C16H20N4O5S
• Molecular Mass: 380.4188
• Monoisotopic Mass: 380.11544076
• SMILES: S(=O)(=O)(NCc1nc(no1)CC)c1cc(C(=O)NC2CCOC2)ccc1
• Canonical SMILES: CCc1noc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1COCC1
• InChI: InChI=1S/C16H20N4O5S/c1-2-14-19-15(25-20-14)9-17-26(22,23)13-5-3-4-11(8-13)16(21)18-12-6-7-24-10-12/h3-5,8,12,17H,2,6-7,9-10H2,1H3,(H,18,21)
• InChIKey: VMYOCEMDCUIUNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.857312
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.60721445
• LogD (pH = 7.4): 0.6058499
• Log P: 0.60723203
• Molar Refractivity: 94.5048 cm^3
• Polarizability: 36.081745 Å^3
• Polar Surface Area: 123.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.01
• LOG S: -3.29
• Polar Surface Area: 123.42 Å^2
• Rotatable Bonds: 6