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

• ChemBase ID: 544699
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: c12c(C(c3c(cc(cc3)OC)OC)CC(=O)N1)c(ns2)C
• Canonical SMILES: COc1cc(OC)ccc1C1CC(=O)Nc2c1c(C)ns2
• InChI: InChI=1S/C15H16N2O3S/c1-8-14-11(7-13(18)16-15(14)21-17-8)10-5-4-9(19-2)6-12(10)20-3/h4-6,11H,7H2,1-3H3,(H,16,18)
• InChIKey: GHOCNOAMJXRGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8885634
• LogD (pH = 7.4): 1.8884573
• Log P: 1.889079
• Molar Refractivity: 81.4483 cm^3
• Polarizability: 30.544102 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -3.26
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 3