tert-butyl 3-(1-cyano-1-methylethyl)-1H-indole-1-carboxylate

• ChemBase编号: 179900
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: CC(C)(C)OC(=O)n1cc(c2ccccc12)C(C)(C)C#N
• Canonical SMILES: N#CC(c1cn(c2c1cccc2)C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C17H20N2O2/c1-16(2,3)21-15(20)19-10-13(17(4,5)11-18)12-8-6-7-9-14(12)19/h6-10H,1-5H3
• InChIKey: JPUIQGPPVFDFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(1-cyano-1-methylethyl)-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 3-(1-cyano-1-methylethyl)indole-1-carboxylate

登记号

• CAS号: 380626-46-0
• PubChem SID: 164235810
• PubChem CID: 23995599

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8597655
• LogD (pH = 7.4): 3.8597655
• Log P: 3.8597655
• 摩尔折射率: 81.2064 cm^3
• 极化性: 32.699196 Å^3
• 极化表面积: 55.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true