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

• ChemBase ID: 680156
• Molecular Formular: C17H16N4O4S
• Molecular Mass: 372.39834
• Monoisotopic Mass: 372.08922601
• SMILES: S(=O)(=O)(NCc1nnc(o1)C)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: Cc1nnc(o1)CNS(=O)(=O)c1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H16N4O4S/c1-12-20-21-16(25-12)11-18-26(23,24)15-9-5-6-13(10-15)17(22)19-14-7-3-2-4-8-14/h2-10,18H,11H2,1H3,(H,19,22)
• InChIKey: DMLAEOPVTVEPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.837001
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.79696375
• LogD (pH = 7.4): 0.7955775
• Log P: 0.79698145
• Molar Refractivity: 97.952 cm^3
• Polarizability: 36.58924 Å^3
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.47
• LOG S: -3.17
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 5