1-[1-(diethylcarbamoyl)ethyl]-1H-indole-4-carboxylic acid

• ChemBase编号: 285174
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: n1(c2c(cc1)c(C(=O)O)ccc2)C(C(=O)N(CC)CC)C
• Canonical SMILES: CCN(C(=O)C(n1ccc2c1cccc2C(=O)O)C)CC
• InChI: InChI=1S/C16H20N2O3/c1-4-17(5-2)15(19)11(3)18-10-9-12-13(16(20)21)7-6-8-14(12)18/h6-11H,4-5H2,1-3H3,(H,20,21)
• InChIKey: LBGCDDSBPGMLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(diethylcarbamoyl)ethyl]-1H-indole-4-carboxylic acid
• IUPAC传统名: 1-[1-(diethylcarbamoyl)ethyl]indole-4-carboxylic acid
• 别名: 1-[1-(diethylcarbamoyl)ethyl]-1H-indole-4-carboxylic acid

登记号

• MDL号: MFCD13650415
• PubChem SID: 180670705
• PubChem CID: 43316545

理论计算性质

• Acid pKa: 3.5359147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39691886
• LogD (pH = 7.4): -1.0103058
• Log P: 2.3540397
• 摩尔折射率: 80.9887 cm^3
• 极化性: 31.956718 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.179

产品相关信息

• 纯度: 95%