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

• ChemBase编号: 375171
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c1(c2n(c3c(c2)cccc3)C)nc(no1)C1COCC1
• Canonical SMILES: Cn1c(cc2c1cccc2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H15N3O2/c1-18-12-5-3-2-4-10(12)8-13(18)15-16-14(17-20-15)11-6-7-19-9-11/h2-5,8,11H,6-7,9H2,1H3
• InChIKey: DPQPBEOKKGCXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 1-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]indole
• 别名: 1-methyl-2-[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): 2.6173449
• LogD (pH = 7.4): 2.6173449
• Log P: 2.6173449
• 摩尔折射率: 86.2565 cm^3
• 极化性: 29.932785 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: 1.69
• LOG S: -2.61
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2