tert-butyl 7-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

• ChemBase编号: 290757
• 分子式: C20H28BNO5
• 平均质量: 373.25102
• 单一同位素质量: 373.2060534
• SMILES: O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1c(OC)ccc2)OC(C)(C)C
• Canonical SMILES: COc1cccc2c1n(cc2B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H28BNO5/c1-18(2,3)25-17(23)22-12-14(13-10-9-11-15(24-8)16(13)22)21-26-19(4,5)20(6,7)27-21/h9-12H,1-8H3
• InChIKey: GXVNJKPEAWTIRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 7-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 7-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
• 别名: tert-Butyl 7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

登记号

• CAS号: 1218790-26-1
• PubChem SID: 180676288
• PubChem CID: 53217201

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7337
• LogD (pH = 7.4): 4.7337
• Log P: 4.7337
• 摩尔折射率: 97.9623 cm^3
• 极化性: 41.68614 Å^3
• 极化表面积: 58.92 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: 95+%