1-ethyl-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazine

• ChemBase编号: 389896
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C17H22N4O3/c1-3-20-6-8-21(9-7-20)17(22)16-10-15(24-19-16)12-23-14-5-4-13(2)18-11-14/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: STRBIIUCXVFOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazine
• IUPAC传统名: 1-ethyl-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazine
• 别名: 1-ethyl-4-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8807841
• LogD (pH = 7.4): 0.5295798
• Log P: 0.6260622
• 摩尔折射率: 90.1864 cm^3
• 极化性: 34.01363 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.74
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4