N-methoxy-N-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 802083
• 分子式: C14H21BN2O4
• 平均质量: 292.13854
• 单一同位素质量: 292.15943756
• SMILES: c1(cc(ncc1)B1OC(C(O1)(C)C)(C)C)C(=O)N(C)OC
• Canonical SMILES: CON(C(=O)c1ccnc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C14H21BN2O4/c1-13(2)14(3,4)21-15(20-13)11-9-10(7-8-16-11)12(18)17(5)19-6/h7-9H,1-6H3
• InChIKey: MZHJZZQGHLFYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methoxy-N-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: N-methoxy-N-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carboxamide
• 别名: N-METHOXY-N-METHYL-2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ISONICOTINAMIDE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7023988
• LogD (pH = 7.4): 2.7024
• Log P: 2.7024
• 摩尔折射率: 74.0917 cm^3
• 极化性: 30.340567 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%