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

• ChemBase编号: 732171
• 分子式: C11H12ClFN4O
• 平均质量: 270.6905832
• 单一同位素质量: 270.06836692
• SMILES: c1(nnc(o1)CC)CN(c1ncc(cc1F)Cl)C
• Canonical SMILES: CCc1nnc(o1)CN(c1ncc(cc1F)Cl)C
• InChI: InChI=1S/C11H12ClFN4O/c1-3-9-15-16-10(18-9)6-17(2)11-8(13)4-7(12)5-14-11/h4-5H,3,6H2,1-2H3
• InChIKey: ISPZZPOZSCXBQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8073586
• LogD (pH = 7.4): 1.8074994
• Log P: 1.8075013
• 摩尔折射率: 67.5972 cm^3
• 极化性: 24.282171 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 1.2
• LOG S: -2.2
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4