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

• ChemBase ID: 646565
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C17H18N4O2S/c1-11(2)9-23-15-7-5-4-6-13(15)16(22)19-12(3)14-8-21-17(20-14)24-10-18-21/h4-8,10,12H,1,9H2,2-3H3,(H,19,22)
• InChIKey: ARQAFSPKUYHDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0481868
• LogD (pH = 7.4): 3.0486565
• Log P: 3.0486627
• Molar Refractivity: 114.0764 cm^3
• Polarizability: 35.036358 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.28
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6