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

• ChemBase ID: 573379
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: n1c(scc1CNC(=O)COc1c(O)cccc1)N
• Canonical SMILES: O=C(NCc1csc(n1)N)COc1ccccc1O
• InChI: InChI=1S/C12H13N3O3S/c13-12-15-8(7-19-12)5-14-11(17)6-18-10-4-2-1-3-9(10)16/h1-4,7,16H,5-6H2,(H2,13,15)(H,14,17)
• InChIKey: UNDZRFBJTJTTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.69562316
• LogD (pH = 7.4): 0.72509426
• Log P: 0.7267878
• Molar Refractivity: 70.7781 cm^3
• Polarizability: 26.930292 Å^3
• Polar Surface Area: 97.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.924837
• H Acceptors: 5
• H Donor: 3

供应商提供(Chembridge)

• Log P: 0.05
• LOG S: -1.92
• Polar Surface Area: 97.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3