5-{3-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazol-5-yl}-1H-indole

• ChemBase编号: 408186
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c(onc1CCCN1CCCC1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: C1CCN(C1)CCCc1noc(n1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H20N4O/c1-2-10-21(9-1)11-3-4-16-19-17(22-20-16)14-5-6-15-13(12-14)7-8-18-15/h5-8,12,18H,1-4,9-11H2
• InChIKey: RLNYGGIMGNUTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazol-5-yl}-1H-indole
• IUPAC传统名: 5-{3-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazol-5-yl}-1H-indole
• 别名: 5-{3-[3-(1-pyrrolidinyl)propyl]-1,2,4-oxadiazol-5-yl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.567952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13225974
• LogD (pH = 7.4): 1.4659202
• Log P: 3.2066948
• 摩尔折射率: 97.911 cm^3
• 极化性: 34.55453 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.35
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5