3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-indole

• ChemBase编号: 708385
• 分子式: C13H13N3O
• 平均质量: 227.26182
• 单一同位素质量: 227.10586205
• SMILES: n1c(noc1CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: Cc1noc(n1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H13N3O/c1-9-15-13(17-16-9)7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3
• InChIKey: JDGKHCYJDSJLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-indole
• IUPAC传统名: 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-indole
• 别名: 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-indole

理论计算性质

JChem

• LogD (pH = 7.4): 2.859195
• Log P: 2.859195
• 摩尔折射率: 66.1486 cm^3
• 极化性: 25.520777 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.133495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8591945

Provided by Chembridge

• Log P: 1.97
• LOG S: -2.54
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1