5-(2,5-dimethylphenoxymethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 524205
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)NCc1nnc(o1)C)C
• InChI: InChI=1S/C17H18N4O4/c1-10-4-5-11(2)15(6-10)23-9-13-7-14(21-25-13)17(22)18-8-16-20-19-12(3)24-16/h4-7H,8-9H2,1-3H3,(H,18,22)
• InChIKey: DFGRDMMKCBCODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.811751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2137475
• LogD (pH = 7.4): 1.2137327
• Log P: 1.2137476
• 摩尔折射率: 91.4447 cm^3
• 极化性: 33.20722 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.47
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6