4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}benzamide

• ChemBase ID: 690137
• Molecular Formular: C23H23N3O3S
• Molecular Mass: 421.51202
• Monoisotopic Mass: 421.14601261
• SMILES: c1(sc(nn1)CCOc1cc(ccc1)C)NC(=O)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1cccc(c1)OCCc1nnc(s1)NC(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H23N3O3S/c1-16-5-4-6-19(15-16)29-14-12-20-25-26-22(30-20)24-21(27)18-9-7-17(8-10-18)11-13-23(2,3)28/h4-10,15,28H,12,14H2,1-3H3,(H,24,26,27)
• InChIKey: DBTATKHWBQEGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}benzamide
• Synonyms: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.538464
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3184705
• LogD (pH = 7.4): 4.3181753
• Log P: 4.3184752
• Molar Refractivity: 118.0442 cm^3
• Polarizability: 44.231075 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.05
• LOG S: -4.88
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 8