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

• ChemBase编号: 794362
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(c2nc(no2)CC)n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: CCc1noc(n1)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C14H15N3O2/c1-4-13-15-14(19-16-13)12-8-9-7-10(18-3)5-6-11(9)17(12)2/h5-8H,4H2,1-3H3
• InChIKey: IFMNIPKPKFFWJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.040278
• LogD (pH = 7.4): 3.0402782
• Log P: 3.0402782
• 摩尔折射率: 83.3509 cm^3
• 极化性: 28.804153 Å^3
• 极化表面积: 53.08 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: 0
• Log P: 2.36
• LOG S: -3.09
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3