N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 764188
• Molecular Formular: C14H17N3O3S2
• Molecular Mass: 339.43308
• Monoisotopic Mass: 339.07113342
• SMILES: s1c(nnc1C)SCC(=O)NCCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CCNC(=O)CSc2nnc(s2)C)ccc1O
• InChI: InChI=1S/C14H17N3O3S2/c1-9-16-17-14(22-9)21-8-13(19)15-6-5-10-3-4-11(18)12(7-10)20-2/h3-4,7,18H,5-6,8H2,1-2H3,(H,15,19)
• InChIKey: ZRRKVHAETYKEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Log P: 1.3191044
• Molar Refractivity: 88.8249 cm^3
• Polarizability: 33.449734 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.945092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3190866
• LogD (pH = 7.4): 1.3178763

供应商提供(Chembridge)

• Log P: 0.41
• LOG S: -2.03
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2