N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase ID: 836762
• Molecular Formular: C17H21N3O2S2
• Molecular Mass: 363.49754
• Monoisotopic Mass: 363.10751893
• SMILES: s1c(nnc1C)SCC(=O)N(C/C=C/c1ccccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CSc1nnc(s1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H21N3O2S2/c1-14-18-19-17(24-14)23-13-16(21)20(11-12-22-2)10-6-9-15-7-4-3-5-8-15/h3-9H,10-13H2,1-2H3/b9-6+
• InChIKey: MWEJRMGVOIPXLA-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• Synonyms: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.693823
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2782936
• LogD (pH = 7.4): 2.278296
• Log P: 2.278296
• Molar Refractivity: 101.8846 cm^3
• Polarizability: 38.154602 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -3.86
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 9