N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-ethyl-N,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 846327
• Molecular Formular: C15H16N4O2S
• Molecular Mass: 316.37814
• Monoisotopic Mass: 316.09939677
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N(Cc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C15H16N4O2S/c1-4-11-14(9(2)21-16-11)15(20)19(3)8-10-5-6-12-13(7-10)18-22-17-12/h5-7H,4,8H2,1-3H3
• InChIKey: DZHYJDMGADMLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-ethyl-N,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-ethyl-N,5-dimethyl-1,2-oxazole-4-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-ethyl-N,5-dimethylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.535346
• LogD (pH = 7.4): 2.535353
• Log P: 2.5353532
• Molar Refractivity: 85.8349 cm^3
• Polarizability: 32.28179 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -2.61
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4