3-[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 329714
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: c1(c2c(nc(o2)CC)C)n(nc(n1)C1CCOCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: CCc1nc(c(o1)c1nc(nn1C1CCS(=O)(=O)C1)C1CCOCC1)C
• InChI: InChI=1S/C17H24N4O4S/c1-3-14-18-11(2)15(25-14)17-19-16(12-4-7-24-8-5-12)20-21(17)13-6-9-26(22,23)10-13/h12-13H,3-10H2,1-2H3
• InChIKey: GYMYWQIZJXEFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.32023522
• LogD (pH = 7.4): 0.3202398
• Log P: 0.32023987
• Molar Refractivity: 117.4092 cm^3
• Polarizability: 37.883278 Å^3
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.54
• LOG S: -2.82
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 4