1,3-diethyl 2-{[7-(benzyloxy)-1H-indol-3-yl]methyl}-2-formamidopropanedioate

• ChemBase编号: 161725
• 分子式: C24H26N2O6
• 平均质量: 438.47304
• 单一同位素质量: 438.17908656
• SMILES: c1cc(c2c(c1)c(c[nH]2)CC(C(=O)OCC)(C(=O)OCC)NC=O)OCc1ccccc1
• Canonical SMILES: O=CNC(C(=O)OCC)(C(=O)OCC)Cc1c[nH]c2c1cccc2OCc1ccccc1
• InChI: InChI=1S/C24H26N2O6/c1-3-30-22(28)24(26-16-27,23(29)31-4-2)13-18-14-25-21-19(18)11-8-12-20(21)32-15-17-9-6-5-7-10-17/h5-12,14,16,25H,3-4,13,15H2,1-2H3,(H,26,27)
• InChIKey: ABDOJCPPJSPZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-{[7-(benzyloxy)-1H-indol-3-yl]methyl}-2-formamidopropanedioate
• IUPAC传统名: 1,3-diethyl 2-{[7-(benzyloxy)-1H-indol-3-yl]methyl}-2-formamidopropanedioate
• 别名: 2-(Formylamino)-2-[[7-(phenylmethoxy)-1H-indol-3-yl]methyl]propanedioic Acid 1,3-Diethyl Ester; (7'-Benzyloxy-indolymethyl)formamido-malonic Diethyl Ester

登记号

• CAS号: 1076198-99-6
• PubChem SID: 162255860
• PubChem CID: 29973588

理论计算性质

• Acid pKa: 11.435204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.37705
• LogD (pH = 7.4): 3.377015
• Log P: 3.3770504
• 摩尔折射率: 117.4668 cm^3
• 极化性: 46.956177 Å^3
• 极化表面积: 106.72 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Foam