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

• ChemBase编号: 565057
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1(c(cc2c1cccc2)C)CCc1nc(no1)C1COCC1
• Canonical SMILES: Cc1cc2c(n1CCc1onc(n1)C1COCC1)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-12-10-13-4-2-3-5-15(13)20(12)8-6-16-18-17(19-22-16)14-7-9-21-11-14/h2-5,10,14H,6-9,11H2,1H3
• InChIKey: YPBCEBFSLRDPJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9299066
• LogD (pH = 7.4): 2.9299066
• Log P: 2.9299066
• 摩尔折射率: 85.0661 cm^3
• 极化性: 32.7636 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.49
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4