[2-(1H-indol-3-yl)ethyl]bis(prop-2-en-1-yl)amine

• ChemBase编号: 126858
• 分子式: C16H20N2
• 平均质量: 240.3434
• 单一同位素质量: 240.16264865
• SMILES: C=CCN(CC=C)CCc1c[nH]c2ccccc12
• Canonical SMILES: C=CCN(CCc1c[nH]c2c1cccc2)CC=C
• InChI: InChI=1S/C16H20N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h3-8,13,17H,1-2,9-12H2
• InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-indol-3-yl)ethyl]bis(prop-2-en-1-yl)amine
• IUPAC传统名: DALT
• 别名: DALT

登记号

• PubChem SID: 162221185
• PubChem CID: 24839550
• Chemspider ID: 21250454
• 维基百科标题: DALT

理论计算性质

• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 17.164412
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.66480833
• LogD (pH = 7.4): 2.333079
• Log P: 3.7645655
• 摩尔折射率: 78.7676 cm^3
• 极化性: 31.400272 Å^3

分子性质

药理学性质

• 给药途径: Oral, Insufflated, Rectal, Smoked, IM, IV
• 法定药品分级: Uncontrolled (but may be covered under the Federal Analogue Act in the United States and under similar bills in other countries)