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

• ChemBase编号: 858985
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nc(on1)CN(CCn1c(cc2c1cccc2)C)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H20N6O/c1-14-11-15-5-3-4-6-17(15)25(14)10-9-24(2)13-18-22-19(23-26-18)16-12-20-7-8-21-16/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: GASAINYPFUMQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-indol-1-yl)ethyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(2-methylindol-1-yl)ethyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-2-(2-methyl-1H-indol-1-yl)-N-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7330524
• LogD (pH = 7.4): 2.2457275
• Log P: 2.4729598
• 摩尔折射率: 110.491 cm^3
• 极化性: 39.319443 Å^3
• 极化表面积: 72.87 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: 7
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.71
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6