N'-[(4-chlorophenyl)methyl]-N'-ethyl-N-(1,3,4-thiadiazol-2-yl)ethanediamide

• ChemBase ID: 402862
• Molecular Formular: C13H13ClN4O2S
• Molecular Mass: 324.78592
• Monoisotopic Mass: 324.04477436
• SMILES: C(=O)(Nc1scnn1)C(=O)N(Cc1ccc(Cl)cc1)CC
• Canonical SMILES: CCN(C(=O)C(=O)Nc1nncs1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C13H13ClN4O2S/c1-2-18(7-9-3-5-10(14)6-4-9)12(20)11(19)16-13-17-15-8-21-13/h3-6,8H,2,7H2,1H3,(H,16,17,19)
• InChIKey: HCPWERNOAGBQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(4-chlorophenyl)methyl]-N'-ethyl-N-(1,3,4-thiadiazol-2-yl)ethanediamide
• IUPAC Traditional name: N'-[(4-chlorophenyl)methyl]-N'-ethyl-N-(1,3,4-thiadiazol-2-yl)ethanediamide
• Synonyms: N-(4-chlorobenzyl)-N-ethyl-N'-1,3,4-thiadiazol-2-ylethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.62337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9555503
• LogD (pH = 7.4): 1.9531221
• Log P: 1.9555817
• Molar Refractivity: 83.302 cm^3
• Polarizability: 30.455982 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.14
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5