3-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 590800
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: S1(=O)(=O)CC(NCc2nc(no2)c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H17N3O3S/c1-10-4-2-3-5-12(10)14-16-13(20-17-14)8-15-11-6-7-21(18,19)9-11/h2-5,11,15H,6-9H2,1H3
• InChIKey: RJPGGLRIWVXDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl){[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.52095646
• LogD (pH = 7.4): 1.1658516
• Log P: 1.1852134
• Molar Refractivity: 90.2524 cm^3
• Polarizability: 31.678658 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.04
• LOG S: -0.4
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 4