tert-butyl 3-[2-amino-3-oxo-3-(prop-2-en-1-yloxy)propyl]-1H-indole-1-carboxylate

• ChemBase编号: 811098
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1c(c2ccccc2n1C(=O)OC(C)(C)C)CC(N)C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)C(Cc1cn(c2c1cccc2)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C19H24N2O4/c1-5-10-24-17(22)15(20)11-13-12-21(18(23)25-19(2,3)4)16-9-7-6-8-14(13)16/h5-9,12,15H,1,10-11,20H2,2-4H3
• InChIKey: FVSKAYVWNOSHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[2-amino-3-oxo-3-(prop-2-en-1-yloxy)propyl]-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 3-[2-amino-3-oxo-3-(prop-2-en-1-yloxy)propyl]indole-1-carboxylate
• 别名: 3-(2-ALLYLOXYCARBONYL-2-AMINO-ETHYL)-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6660179
• LogD (pH = 7.4): 2.933963
• Log P: 3.0465808
• 摩尔折射率: 94.8341 cm^3
• 极化性: 38.582184 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%