N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-oxo-2-(pyridin-3-yl)acetamide

• ChemBase ID: 512943
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: n1c(sc(c1C)C)C(NC(=O)C(=O)c1cnccc1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C15H17N3O2S/c1-4-12(15-17-9(2)10(3)21-15)18-14(20)13(19)11-6-5-7-16-8-11/h5-8,12H,4H2,1-3H3,(H,18,20)
• InChIKey: XYBWXTLSQBNBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-oxo-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-oxo-2-(pyridin-3-yl)acetamide
• Synonyms: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-oxo-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.357272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0105798
• LogD (pH = 7.4): 2.0144064
• Log P: 2.0144985
• Molar Refractivity: 80.6314 cm^3
• Polarizability: 30.818583 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.45
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 5