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

• ChemBase编号: 626143
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: n1c(c2[nH]c3c(c2)cc(cc3)C)onc1C1COCC1
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H15N3O2/c1-9-2-3-12-11(6-9)7-13(16-12)15-17-14(18-20-15)10-4-5-19-8-10/h2-3,6-7,10,16H,4-5,8H2,1H3
• InChIKey: KGCLQRASMJXZPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.073793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8815646
• LogD (pH = 7.4): 2.881557
• Log P: 2.8815649
• 摩尔折射率: 86.401 cm^3
• 极化性: 29.934467 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.65
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 2