4-(5-ethylfuran-2-yl)-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase ID: 544273
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c12c(C(c3oc(cc3)CC)CC(=O)N1)c(ns2)C
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1c(C)ns2
• InChI: InChI=1S/C13H14N2O2S/c1-3-8-4-5-10(17-8)9-6-11(16)14-13-12(9)7(2)15-18-13/h4-5,9H,3,6H2,1-2H3,(H,14,16)
• InChIKey: CHQSTZFDACDMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-ethylfuran-2-yl)-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(5-ethylfuran-2-yl)-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• Synonyms: 4-(5-ethyl-2-furyl)-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2188835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.908297
• LogD (pH = 7.4): 1.9081662
• Log P: 1.9087981
• Molar Refractivity: 70.6635 cm^3
• Polarizability: 25.987944 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -3.46
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2