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

• ChemBase编号: 865970
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c1(c2n(c3c(c2)cc(cc3)F)C)nc(no1)C1COCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H14FN3O2/c1-19-12-3-2-11(16)6-10(12)7-13(19)15-17-14(18-21-15)9-4-5-20-8-9/h2-3,6-7,9H,4-5,8H2,1H3
• InChIKey: AHYXSAQDWVXDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 5-fluoro-1-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]indole
• 别名: 5-fluoro-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): 2.7643154
• LogD (pH = 7.4): 2.7643156
• Log P: 2.7643156
• 摩尔折射率: 86.4729 cm^3
• 极化性: 29.596498 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: 1.82
• LOG S: -2.85
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2