3-(benzenesulfonyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase ID: 408366
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCS(=O)(=O)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H21N3O4S/c1-12(2)16-17-14(18-23-16)11-19(3)15(20)9-10-24(21,22)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
• InChIKey: BHZDFPZSCWEXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(benzenesulfonyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(phenylsulfonyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.446278
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7483459
• LogD (pH = 7.4): 1.7483459
• Log P: 1.7483459
• Molar Refractivity: 90.7597 cm^3
• Polarizability: 35.10015 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.65
• LOG S: -2.32
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 7