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

• ChemBase编号: 633634
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(c2nc(no2)c2c3c([nH]cc3)ccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)c1onc(n1)c1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C16H14N4O2/c1-3-13-18-9(2)14(21-13)16-19-15(20-22-16)11-5-4-6-12-10(11)7-8-17-12/h4-8,17H,3H2,1-2H3
• InChIKey: XAAMKPRNBWDWJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.954088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2529864
• LogD (pH = 7.4): 3.252987
• Log P: 3.252987
• 摩尔折射率: 102.5193 cm^3
• 极化性: 32.576416 Å^3
• 极化表面积: 80.74 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.41
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 3