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

• ChemBase编号: 581765
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-[(2-amino-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-[(2-amino-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.992989
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1313373
• LogD (pH = 7.4): 1.1620533
• Log P: 1.1624702
• 摩尔折射率: 95.9317 cm^3
• 极化性: 35.47295 Å^3
• 极化表面积: 120.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.35
• 极化表面积: 120.34 Å^2
• 可自由旋转的化学键: 7