N-(oxolan-2-ylmethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase编号: 296581
• 分子式: C18H26BNO4
• 平均质量: 331.21434
• 单一同位素质量: 331.19548872
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(=O)NCC1CCCO1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NCC1CCCO1
• InChI: InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-9-7-13(8-10-14)16(21)20-12-15-6-5-11-22-15/h7-10,15H,5-6,11-12H2,1-4H3,(H,20,21)
• InChIKey: ARPZLVWOFIPRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• 别名: 4-(2-四氢呋喃甲氨基羰基)苯硼酸频哪酯; 4-(Tetrahydrofurfurylaminocarbonyl)phenylboronic acid pinacol ester; N-Tetrahydrofurfuryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 4-(Tetrahydrofurfurylaminocarbonyl)benzeneboronic acid pinacol ester

登记号

• MDL号: MFCD09266200
• PubChem SID: 180682112
• PubChem CID: 46739049

理论计算性质

• Acid pKa: 14.282579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0293999
• LogD (pH = 7.4): 3.0293999
• Log P: 3.0294
• 摩尔折射率: 87.9429 cm^3
• 极化性: 36.00499 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 97%