5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)furan-2-carboxamide

• ChemBase ID: 701574
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c12n(cc(n1)CNC(=O)c1oc(C#CC(O)(C)C)cc1)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C17H17N3O3S/c1-11-9-20-10-12(19-16(20)24-11)8-18-15(21)14-5-4-13(23-14)6-7-17(2,3)22/h4-5,9-10,22H,8H2,1-3H3,(H,18,21)
• InChIKey: IZBNXGYQMZQVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)furan-2-carboxamide
• Synonyms: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.416027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6797576
• LogD (pH = 7.4): 1.7029622
• Log P: 1.7032666
• Molar Refractivity: 100.4074 cm^3
• Polarizability: 33.67436 Å^3
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.43
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 5