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

• ChemBase编号: 684077
• 分子式: C13H13N3O
• 平均质量: 227.26182
• 单一同位素质量: 227.10586205
• SMILES: n1c(onc1C)c1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: Cc1noc(n1)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C13H13N3O/c1-7-8(2)14-12-5-4-10(6-11(7)12)13-15-9(3)16-17-13/h4-6,14H,1-3H3
• InChIKey: MDZIUNIKMVVULA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.8
• LOG S: -3.24
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.1325095
• LogD (pH = 7.4): 3.13251
• Log P: 3.13251
• 摩尔折射率: 77.6775 cm^3
• 极化性: 26.225319 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 16.707014
• 质子受体: 2
• 质子供体: 1