1-[bis(prop-2-en-1-yl)amino]-3-(2,3-dimethyl-1H-indol-1-yl)propan-2-ol

• ChemBase编号: 311519
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: n1(c(c(c2c1cccc2)C)C)CC(CN(CC=C)CC=C)O
• Canonical SMILES: C=CCN(CC(Cn1c2ccccc2c(c1C)C)O)CC=C
• InChI: InChI=1S/C19H26N2O/c1-5-11-20(12-6-2)13-17(22)14-21-16(4)15(3)18-9-7-8-10-19(18)21/h5-10,17,22H,1-2,11-14H2,3-4H3
• InChIKey: CROAQSSVNDOJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[bis(prop-2-en-1-yl)amino]-3-(2,3-dimethyl-1H-indol-1-yl)propan-2-ol
• IUPAC传统名: 1-[bis(prop-2-en-1-yl)amino]-3-(2,3-dimethylindol-1-yl)propan-2-ol
• 别名: 1-(diallylamino)-3-(2,3-dimethyl-1H-indol-1-yl)propan-2-ol

登记号

• CAS号: 315247-81-5
• MDL号: MFCD02157450

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0443617
• LogD (pH = 7.4): 2.8062117
• Log P: 3.8594759
• 摩尔折射率: 94.5391 cm^3
• 极化性: 37.31267 Å^3
• 极化表面积: 28.4 Å^2