[2-(7-methyl-1H-indol-3-yl)ethyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 389670
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c(noc1CNCCc1c2c([nH]c1)c(ccc2)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C21H22N4O/c1-14-6-3-4-8-17(14)21-24-19(26-25-21)13-22-11-10-16-12-23-20-15(2)7-5-9-18(16)20/h3-9,12,22-23H,10-11,13H2,1-2H3
• InChIKey: PDJSJCTYLMEWGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(7-methyl-1H-indol-3-yl)ethyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: [2-(7-methyl-1H-indol-3-yl)ethyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: 2-(7-methyl-1H-indol-3-yl)-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6732495
• LogD (pH = 7.4): 4.398756
• Log P: 4.95834
• 摩尔折射率: 115.1967 cm^3
• 极化性: 41.065277 Å^3
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.488443

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -3.92
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 6