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

• ChemBase编号: 313628
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c2[nH]c3c(c2CC)cccc3)nc(no1)C1COCC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H17N3O2/c1-2-11-12-5-3-4-6-13(12)17-14(11)16-18-15(19-21-16)10-7-8-20-9-10/h3-6,10,17H,2,7-9H2,1H3
• InChIKey: WQYSAZGQXUYRTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.877191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.301804
• LogD (pH = 7.4): 3.3018029
• Log P: 3.301804
• 摩尔折射率: 91.002 cm^3
• 极化性: 31.776152 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.21
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 3