5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}furan-2-carboxamide

• ChemBase ID: 394101
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(c(snn1)CNC(=O)c1oc(C#CC(O)(C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H19N3O3S/c1-10(2)14-13(23-19-18-14)9-17-15(20)12-6-5-11(22-12)7-8-16(3,4)21/h5-6,10,21H,9H2,1-4H3,(H,17,20)
• InChIKey: GTKXNJRYQLXFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]furan-2-carboxamide
• Synonyms: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.385867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2519975
• LogD (pH = 7.4): 2.251998
• Log P: 2.2519984
• Molar Refractivity: 86.2939 cm^3
• Polarizability: 32.656693 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -2.13
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 6