N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 728282
• 分子式: C15H21N7O3
• 平均质量: 347.37234
• 单一同位素质量: 347.17058757
• SMILES: c1(nonc1C)OCCNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCOc1nonc1C
• InChI: InChI=1S/C15H21N7O3/c1-12-14(20-25-19-12)24-10-5-16-13(23)11-21-6-8-22(9-7-21)15-17-3-2-4-18-15/h2-4H,5-11H2,1H3,(H,16,23)
• InChIKey: LCDXRLKSECGLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.335044
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.913302
• LogD (pH = 7.4): -0.4727228
• Log P: -0.46287575
• 摩尔折射率: 91.7783 cm^3
• 极化性: 33.695602 Å^3
• 极化表面积: 109.51 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: 8
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.65
• 极化表面积: 109.51 Å^2
• 可自由旋转的化学键: 7