N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase ID: 342112
• Molecular Formular: C12H14N4O4S
• Molecular Mass: 310.32896
• Monoisotopic Mass: 310.07357595
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(c2nnc(o2)C)C)cc1)N
• Canonical SMILES: CC(c1nnc(o1)C)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H14N4O4S/c1-7(12-16-15-8(2)20-12)14-11(17)9-3-5-10(6-4-9)21(13,18)19/h3-7H,1-2H3,(H,14,17)(H2,13,18,19)
• InChIKey: DQXFATWLJQAGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.947464
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8755126
• LogD (pH = 7.4): -0.87658787
• Log P: -0.8754988
• Molar Refractivity: 75.9908 cm^3
• Polarizability: 28.753853 Å^3
• Polar Surface Area: 128.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.48
• LOG S: -2.36
• Polar Surface Area: 128.18 Å^2
• Rotatable Bonds: 4