3-methyl-4-{2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethoxy}-1,2,5-oxadiazole

• ChemBase编号: 598592
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: n1nn(cc1C1COCC1)CCOc1nonc1C
• Canonical SMILES: Cc1nonc1OCCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C11H15N5O3/c1-8-11(14-19-13-8)18-5-3-16-6-10(12-15-16)9-2-4-17-7-9/h6,9H,2-5,7H2,1H3
• InChIKey: RJKOBPUBFKKDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethoxy}-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-{2-[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]ethoxy}-1,2,5-oxadiazole
• 别名: 3-methyl-4-{2-[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]ethoxy}-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.24266404
• LogD (pH = 7.4): 0.24266733
• Log P: 0.24266738
• 摩尔折射率: 77.7334 cm^3
• 极化性: 24.448124 Å^3
• 极化表面积: 88.09 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: 7
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.19
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 5