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

• ChemBase ID: 823279
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H18N4O2S/c1-11(2)10-23-15-6-4-5-13(7-15)16(22)18-8-14-9-21-17(19-14)24-12(3)20-21/h4-7,9H,1,8,10H2,2-3H3,(H,18,22)
• InChIKey: GJDGQANXTKXLDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6012557
• LogD (pH = 7.4): 2.6029415
• Log P: 2.6029632
• Molar Refractivity: 114.0232 cm^3
• Polarizability: 34.951977 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: 3.29
• LOG S: -4.5
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6