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

• ChemBase ID: 469348
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(CC)C)ccc1)N(CCc1ncon1)C
• Canonical SMILES: CCC(CNC(=O)c1cccc(c1)S(=O)(=O)N(CCc1nocn1)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-4-13(2)11-18-17(22)14-6-5-7-15(10-14)26(23,24)21(3)9-8-16-19-12-25-20-16/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H,18,22)
• InChIKey: ZWENHKFVVSDYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0089
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9497213
• LogD (pH = 7.4): 1.9497215
• Log P: 1.9497216
• Molar Refractivity: 99.7684 cm^3
• Polarizability: 37.95188 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.17
• LOG S: -3.83
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 8