N-[(pyridin-4-yl)methyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase编号: 811917
• 分子式: C19H23BN2O3
• 平均质量: 338.20852
• 单一同位素质量: 338.18017301
• SMILES: c1(ccc(cc1)B1OC(C(O1)(C)C)(C)C)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NCc1ccncc1
• InChI: InChI=1S/C19H23BN2O3/c1-18(2)19(3,4)25-20(24-18)16-7-5-15(6-8-16)17(23)22-13-14-9-11-21-12-10-14/h5-12H,13H2,1-4H3,(H,22,23)
• InChIKey: DDBHWKCYJNXKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(pyridin-4-yl)methyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC传统名: N-(pyridin-4-ylmethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• 别名: N-PYRIDIN-4-YLMETHYL-4-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-BENZAMIDE

登记号

• CAS号: 864754-25-6

理论计算性质

• Acid pKa: 14.250315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.150719
• LogD (pH = 7.4): 3.261049
• Log P: 3.2627
• 摩尔折射率: 92.1439 cm^3
• 极化性: 37.36328 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%