N-[2-(dimethylamino)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase编号: 71316
• 分子式: C17H27BN2O3
• 平均质量: 318.21888
• 单一同位素质量: 318.21147313
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)NCCN(C)C)cc1
• Canonical SMILES: CN(CCNC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C17H27BN2O3/c1-16(2)17(3,4)23-18(22-16)14-9-7-13(8-10-14)15(21)19-11-12-20(5)6/h7-10H,11-12H2,1-6H3,(H,19,21)
• InChIKey: KTDBEJMIGCLCSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• 别名: 4-(N-[2-(二甲基氨)乙基]氨基甲酰)苯硼酸频哪酯; N-[2-(N',N'-Dimethylamino)ethyl]benzamide-4-boronic acid, pinacol ester; N-(2-DIMETHYLAMINOETHYL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZAMIDE; N-[2-(Dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-y)benzamide; 4-(N-[2-(Dimethylamino)ethyl]carbamoyl)benzeneboronic acid pinacol ester

登记号

• CAS号: 832114-11-1
• MDL号: MFCD05864307
• PubChem SID: 162036906
• PubChem CID: 2758503

理论计算性质

• Acid pKa: 14.300719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16964059
• LogD (pH = 7.4): 1.6369832
• Log P: 2.7771
• 摩尔折射率: 87.7073 cm^3
• 极化性: 35.722637 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: 否

产品相关信息

• 纯度: 95%; 98%