N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase ID: 534080
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: c12nc(cn1ncs2)C(NC(=O)C1(COC)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1nc2n(c1)ncs2)C
• InChI: InChI=1S/C13H18N4O2S/c1-9(10-6-17-12(16-10)20-8-14-17)15-11(18)13(7-19-2)4-3-5-13/h6,8-9H,3-5,7H2,1-2H3,(H,15,18)
• InChIKey: GIFYVEWMTRSONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.805212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5198079
• LogD (pH = 7.4): 1.5202754
• Log P: 1.5202829
• Molar Refractivity: 96.5251 cm^3
• Polarizability: 28.927649 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.13
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5