2-methyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,4-oxadiazole

• ChemBase编号: 800748
• 分子式: C10H17BN2O3
• 平均质量: 224.06458
• 单一同位素质量: 224.13322281
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1oc(nn1)C
• Canonical SMILES: Cc1nnc(o1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BN2O3/c1-7-12-13-8(14-7)6-11-15-9(2,3)10(4,5)16-11/h6H2,1-5H3
• InChIKey: HALDJLXHNKYXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,4-oxadiazole
• 别名: 2-[5-METHYL-1,3,4-OXADIAZOL-2-YL]METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0943999
• LogD (pH = 7.4): 1.0944
• Log P: 1.0944
• 摩尔折射率: 55.2414 cm^3
• 极化性: 22.770163 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%