N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 789181
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H20N4O2S/c1-12(2)11-24-16-6-4-5-14(9-16)17(23)19-8-7-15-10-22-18(20-15)25-13(3)21-22/h4-6,9-10H,1,7-8,11H2,2-3H3,(H,19,23)
• InChIKey: RMSXOEJEWGGDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.595296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8366191
• LogD (pH = 7.4): 2.8399334
• Log P: 2.8399758
• Molar Refractivity: 118.7226 cm^3
• Polarizability: 36.7881 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -4.72
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7