2-hydroxy-5-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide

• ChemBase ID: 720499
• Molecular Formular: C14H17N3O3S2
• Molecular Mass: 339.43308
• Monoisotopic Mass: 339.07113342
• SMILES: s1c(nnc1C)SCCCNC(=O)c1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCCSc1nnc(s1)C)O
• InChI: InChI=1S/C14H17N3O3S2/c1-9-16-17-14(22-9)21-7-3-6-15-13(19)11-8-10(20-2)4-5-12(11)18/h4-5,8,18H,3,6-7H2,1-2H3,(H,15,19)
• InChIKey: JIDBQYDIYRGRDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide
• IUPAC Traditional name: 2-hydroxy-5-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide
• Synonyms: 2-hydroxy-5-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.624865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2044802
• LogD (pH = 7.4): 2.1798432
• Log P: 2.204806
• Molar Refractivity: 89.4849 cm^3
• Polarizability: 33.241257 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.32
• LOG S: -3.08
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7