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

• ChemBase编号: 437074
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: n1c(noc1Cc1c([nH]c2c1cc(cc2)F)C)C1COCC1
• Canonical SMILES: Fc1ccc2c(c1)c(Cc1onc(n1)C1COCC1)c([nH]2)C
• InChI: InChI=1S/C16H16FN3O2/c1-9-12(13-6-11(17)2-3-14(13)18-9)7-15-19-16(20-22-15)10-4-5-21-8-10/h2-3,6,10,18H,4-5,7-8H2,1H3
• InChIKey: IADCLQUKNSDCSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.127167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7724037
• LogD (pH = 7.4): 2.772404
• Log P: 2.772404
• 摩尔折射率: 80.9094 cm^3
• 极化性: 30.681131 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.96
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 3