N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 533263
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H20N4O3S/c1-3-16(23)13-4-6-15(7-5-13)25-11-17(24)19-9-8-14-10-22-18(20-14)26-12(2)21-22/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,24)
• InChIKey: LDCLZVSCDULTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9405901
• LogD (pH = 7.4): 1.9439061
• Log P: 1.9439485
• Molar Refractivity: 119.136 cm^3
• Polarizability: 37.335667 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -3.86
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 8