N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 611866
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: n1c(scc1CNC(=O)COc1ccc(C(=O)CC)cc1)N
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCc1csc(n1)N
• InChI: InChI=1S/C15H17N3O3S/c1-2-13(19)10-3-5-12(6-4-10)21-8-14(20)17-7-11-9-22-15(16)18-11/h3-6,9H,2,7-8H2,1H3,(H2,16,18)(H,17,20)
• InChIKey: UOBNIKYLKIDSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.43
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 1.06

JChem

• Molar Refractivity: 83.8269 cm^3
• Polarizability: 31.868805 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.543986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.257388
• LogD (pH = 7.4): 1.2881265
• Log P: 1.2885365