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

• ChemBase编号: 606295
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c1(c2[nH]c3c(c2C)cc(cc3)F)nc(no1)C1COCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H14FN3O2/c1-8-11-6-10(16)2-3-12(11)17-13(8)15-18-14(19-21-15)9-4-5-20-7-9/h2-3,6,9,17H,4-5,7H2,1H3
• InChIKey: JIJSZVPPXGGTKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0358715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0285354
• LogD (pH = 7.4): 3.0285347
• Log P: 3.0285356
• 摩尔折射率: 86.6174 cm^3
• 极化性: 29.59649 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: 1.89
• LOG S: -2.9
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 2