2-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)ethyl]-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 731490
• 分子式: C15H15FN4O
• 平均质量: 286.3042032
• 单一同位素质量: 286.12298934
• SMILES: n1c(noc1CCc1nc2c([nH]1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCc1onc(n1)C1CCC1
• InChI: InChI=1S/C15H15FN4O/c16-10-4-5-11-12(8-10)18-13(17-11)6-7-14-19-15(20-21-14)9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H,17,18)
• InChIKey: OIFUTIYVCNRNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)ethyl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)ethyl]-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.539831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6401691
• LogD (pH = 7.4): 3.2651057
• Log P: 3.2858145
• 摩尔折射率: 75.6146 cm^3
• 极化性: 29.104515 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.33
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4