1-methyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase编号: 469363
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: n1c(noc1c1cc2n(ccc2cc1)C)C1COCC1
• Canonical SMILES: Cn1ccc2c1cc(cc2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H15N3O2/c1-18-6-4-10-2-3-11(8-13(10)18)15-16-14(17-20-15)12-5-7-19-9-12/h2-4,6,8,12H,5,7,9H2,1H3
• InChIKey: OWXHBTCBIXJOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 1-methyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]indole
• 别名: 1-methyl-6-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7417173
• LogD (pH = 7.4): 2.7417173
• Log P: 2.7417173
• 摩尔折射率: 86.379 cm^3
• 极化性: 29.93136 Å^3
• 极化表面积: 53.08 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: 0
• Log P: 2.05
• LOG S: -2.92
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2