tert-butyl N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]methyl}carbamate

• ChemBase编号: 813831
• 分子式: C17H27BN2O4
• 平均质量: 334.21828
• 单一同位素质量: 334.20638775
• SMILES: N(C(=O)OC(C)(C)C)Cc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H27BN2O4/c1-15(2,3)22-14(21)20-11-13-10-12(8-9-19-13)18-23-16(4,5)17(6,7)24-18/h8-10H,11H2,1-7H3,(H,20,21)
• InChIKey: QSVPHYYOUHQEBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]methyl}carbamate
• IUPAC传统名: tert-butyl N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]methyl}carbamate
• 别名: tert-butyl (4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)methylcarbamate

理论计算性质

• Acid pKa: 13.747399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1416507
• LogD (pH = 7.4): 3.1416993
• Log P: 3.1417
• 摩尔折射率: 86.3804 cm^3
• 极化性: 36.057755 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%