N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyridin-3-yloxy)acetamide

• ChemBase ID: 487884
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: n1c(scc1CN(C(=O)COc1cnccc1)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)COc1cccnc1
• InChI: InChI=1S/C15H19N3O2S/c1-11(2)15-17-12(10-21-15)8-18(3)14(19)9-20-13-5-4-6-16-7-13/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: LJCFMZFEQCWIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyridin-3-yloxy)acetamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.556978
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4813653
• LogD (pH = 7.4): 1.5467038
• Log P: 1.5476196
• Molar Refractivity: 81.0054 cm^3
• Polarizability: 31.517788 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -2.4
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6