3-{2-amino-2-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propoxy}-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 10990
• 分子式: C10H15N5O4
• 平均质量: 269.2572
• 单一同位素质量: 269.11240399
• SMILES: c1(c(non1)OCC(COc1c(non1)C)(N)C)C
• Canonical SMILES: CC(COc1nonc1C)(COc1nonc1C)N
• InChI: InChI=1S/C10H15N5O4/c1-6-8(14-18-12-6)16-4-10(3,11)5-17-9-7(2)13-19-15-9/h4-5,11H2,1-3H3
• InChIKey: QSXBZWDAFWGCEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-2-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propoxy}-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-{2-amino-2-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propoxy}-4-methyl-1,2,5-oxadiazole
• 别名: 1-Methyl-2-(4-methylfurazan-3-yloxy)-1-(4-methyl-furazan-3-yloxymethyl)ethylamine

登记号

• MDL号: MFCD00747781
• PubChem SID: 160974297
• PubChem CID: 768536

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2911997
• LogD (pH = 7.4): -2.0328157
• Log P: -0.36766997
• 摩尔折射率: 65.8828 cm^3
• 极化性: 24.171743 Å^3
• 极化表面积: 122.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false