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

• ChemBase ID: 372434
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(C)C)cc1)NCCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCNS(=O)(=O)c1ccc(cc1)C(=O)NC(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-4-14-19-15(24-20-14)9-10-17-25(22,23)13-7-5-12(6-8-13)16(21)18-11(2)3/h5-8,11,17H,4,9-10H2,1-3H3,(H,18,21)
• InChIKey: PPYMGVNTDQALIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896804
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7171005
• LogD (pH = 7.4): 1.7158544
• Log P: 1.7171166
• Molar Refractivity: 94.7615 cm^3
• Polarizability: 36.048637 Å^3
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.34
• LOG S: -3.02
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 7