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

• ChemBase编号: 707441
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: c1(c2n(c3c(c2C)cc(cc3)F)C)nc(no1)C1COCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H16FN3O2/c1-9-12-7-11(17)3-4-13(12)20(2)14(9)16-18-15(19-22-16)10-5-6-21-8-10/h3-4,7,10H,5-6,8H2,1-2H3
• InChIKey: MYTRFQQGZJFGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,3-dimethyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 5-fluoro-1,3-dimethyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]indole
• 别名: 5-fluoro-1,3-dimethyl-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): 3.2641222
• LogD (pH = 7.4): 3.2641225
• Log P: 3.2641225
• 摩尔折射率: 91.5141 cm^3
• 极化性: 31.354698 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: 2.28
• LOG S: -3.35
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2