1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one

• ChemBase编号: 309194
• 分子式: C14H19BN2O3
• 平均质量: 274.12326
• 单一同位素质量: 274.14887288
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc2c(N(C(=O)C2)C)nc1
• Canonical SMILES: O=C1Cc2c(N1C)ncc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BN2O3/c1-13(2)14(3,4)20-15(19-13)10-6-9-7-11(18)17(5)12(9)16-8-10/h6,8H,7H2,1-5H3
• InChIKey: GGJDFBYJGGAPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one
• IUPAC传统名: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrrolo[2,3-b]pyridin-2-one
• 别名: 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2H-pyrrolo[2,3-b]pyridin-2-one

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1812797
• LogD (pH = 7.4): 2.1812856
• Log P: 2.1813
• 摩尔折射率: 70.5125 cm^3
• 极化性: 29.10223 Å^3
• 极化表面积: 51.66 Å^2