4-[2-(1-methyl-1H-indol-3-yl)ethyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 521811
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: S1(=O)(=O)CCN(CC1)CCc1cn(c2c1cccc2)C
• Canonical SMILES: Cn1cc(c2c1cccc2)CCN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H20N2O2S/c1-16-12-13(14-4-2-3-5-15(14)16)6-7-17-8-10-20(18,19)11-9-17/h2-5,12H,6-11H2,1H3
• InChIKey: CUQWPDFBYUBODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-methyl-1H-indol-3-yl)ethyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(1-methylindol-3-yl)ethyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 3-[2-(1,1-dioxido-4-thiomorpholinyl)ethyl]-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1784599
• LogD (pH = 7.4): 1.1860017
• Log P: 1.1860987
• 摩尔折射率: 80.9407 cm^3
• 极化性: 33.2362 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.92
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3