7-fluoro-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 767954
• 分子式: C18H13F4N3O
• 平均质量: 363.3089328
• 单一同位素质量: 363.09947493
• SMILES: C(NC(=O)c1c2c(nc(c1)C)cc(cc2)F)(C(F)(F)F)c1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NC(C(F)(F)F)c1ccccn1)C
• InChI: InChI=1S/C18H13F4N3O/c1-10-8-13(12-6-5-11(19)9-15(12)24-10)17(26)25-16(18(20,21)22)14-4-2-3-7-23-14/h2-9,16H,1H3,(H,25,26)
• InChIKey: IEKGGVDTIVXSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.847447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2252798
• LogD (pH = 7.4): 3.2344954
• Log P: 3.2346141
• 摩尔折射率: 85.8912 cm^3
• 极化性: 32.84133 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.5
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4