5-chloro-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoropyridin-2-amine

• ChemBase编号: 374030
• 分子式: C11H12ClFN4O
• 平均质量: 270.6905832
• 单一同位素质量: 270.06836692
• SMILES: n1c(onc1CC)CCNc1ncc(cc1F)Cl
• Canonical SMILES: CCc1noc(n1)CCNc1ncc(cc1F)Cl
• InChI: InChI=1S/C11H12ClFN4O/c1-2-9-16-10(18-17-9)3-4-14-11-8(13)5-7(12)6-15-11/h5-6H,2-4H2,1H3,(H,14,15)
• InChIKey: SFWHQZNKDBWBOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoropyridin-2-amine
• IUPAC传统名: 5-chloro-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoropyridin-2-amine
• 别名: 5-chloro-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.237171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6977484
• LogD (pH = 7.4): 2.69799
• Log P: 2.697993
• 摩尔折射率: 67.936 cm^3
• 极化性: 24.211569 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.02
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5