5-(4-acetylphenoxymethyl)-N-[(2-amino-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 581765
• Molecular Formular: C17H16N4O4S
• Molecular Mass: 372.39834
• Monoisotopic Mass: 372.08922601
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NCc1nc(sc1)N
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)NCc1csc(n1)N
• InChI: InChI=1S/C17H16N4O4S/c1-10(22)11-2-4-13(5-3-11)24-8-14-6-15(21-25-14)16(23)19-7-12-9-26-17(18)20-12/h2-6,9H,7-8H2,1H3,(H2,18,20)(H,19,23)
• InChIKey: AYAPEXDBVKDRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetylphenoxymethyl)-N-[(2-amino-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-acetylphenoxymethyl)-N-[(2-amino-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-acetylphenoxy)methyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.992989
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1313373
• LogD (pH = 7.4): 1.1620533
• Log P: 1.1624702
• Molar Refractivity: 95.9317 cm^3
• Polarizability: 35.47295 Å^3
• Polar Surface Area: 120.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.15
• LOG S: -3.35
• Polar Surface Area: 120.34 Å^2
• Rotatable Bonds: 7