4-[(oxan-2-yloxy)methyl]-1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-1,2,3-triazole

• ChemBase编号: 75624
• 分子式: C22H32BN3O5
• 平均质量: 429.31758
• 单一同位素质量: 429.24350154
• SMILES: n1nc(cn1CCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)COC1OCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCn1nnc(c1)COC1CCCCO1
• InChI: InChI=1S/C22H32BN3O5/c1-21(2)22(3,4)31-23(30-21)17-8-10-19(11-9-17)27-14-12-26-15-18(24-25-26)16-29-20-7-5-6-13-28-20/h8-11,15,20H,5-7,12-14,16H2,1-4H3
• InChIKey: USXCUHBUPFYBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(oxan-2-yloxy)methyl]-1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-[(oxan-2-yloxy)methyl]-1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1,2,3-triazole
• 别名: 4-(2-{4-[(Tetrahydro-2H-pyran-2-yloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)benzeneboronic acid, pinacol ester

登记号

• MDL号: MFCD09801044
• PubChem SID: 162040542
• PubChem CID: 44118599

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.744399
• LogD (pH = 7.4): 3.7444
• Log P: 3.7444
• 摩尔折射率: 122.6041 cm^3
• 极化性: 45.525394 Å^3
• 极化表面积: 76.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant