[(5-{[(1-ethyl-1H-indol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)methyl]dimethylamine

• ChemBase编号: 841786
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1c(noc1CSc1cn(c2c1cccc2)CC)CN(C)C
• Canonical SMILES: CCn1cc(c2c1cccc2)SCc1onc(n1)CN(C)C
• InChI: InChI=1S/C16H20N4OS/c1-4-20-9-14(12-7-5-6-8-13(12)20)22-11-16-17-15(18-21-16)10-19(2)3/h5-9H,4,10-11H2,1-3H3
• InChIKey: ROUXAXVYUJWOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(1-ethyl-1H-indol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[(1-ethylindol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[(1-ethyl-1H-indol-3-yl)thio]methyl}-1,2,4-oxadiazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.62229
• LogD (pH = 7.4): 3.0951378
• Log P: 3.106194
• 摩尔折射率: 92.3054 cm^3
• 极化性: 35.78021 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.89
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6