N-{[2-(butan-2-yloxy)phenyl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 665561
• Molecular Formular: C16H21N3O2S2
• Molecular Mass: 351.48684
• Monoisotopic Mass: 351.10751893
• SMILES: s1c(nnc1C)SCC(=O)NCc1c(OC(CC)C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1CNC(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C16H21N3O2S2/c1-4-11(2)21-14-8-6-5-7-13(14)9-17-15(20)10-22-16-19-18-12(3)23-16/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)
• InChIKey: SHQPVPNXUJRYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(butan-2-yloxy)phenyl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[2-(sec-butoxy)phenyl]methyl}acetamide
• Synonyms: N-(2-sec-butoxybenzyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.613665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6299117
• LogD (pH = 7.4): 2.6299138
• Log P: 2.6299138
• Molar Refractivity: 95.7804 cm^3
• Polarizability: 36.47205 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.73
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8