4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1λ6,4-thiomorpholine-1,1-dione

• ChemBase编号: 276636
• 分子式: C17H26BNO4S
• 平均质量: 351.26864
• 单一同位素质量: 351.16755972
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(CN2CCS(=O)(=O)CC2)ccc1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H26BNO4S/c1-16(2)17(3,4)23-18(22-16)15-7-5-6-14(12-15)13-19-8-10-24(20,21)11-9-19/h5-7,12H,8-11,13H2,1-4H3
• InChIKey: YZEPLFMCAXGOGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1λ^6,4-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1λ^6,4-thiomorpholine-1,1-dione
• 别名: 4-{[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1$l^{6},4-thiomorpholine-1,1-dione

登记号

• MDL号: MFCD19382251
• PubChem SID: 164332546
• PubChem CID: 54594279

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4433606
• LogD (pH = 7.4): 2.443992
• Log P: 2.444
• 摩尔折射率: 89.8576 cm^3
• 极化性: 38.17574 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 159 - 161°C
• 疏水性(logP): 2.451

产品相关信息

• 纯度: 95%