4-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline

• ChemBase编号: 492642
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: c1(cc(nc2c1cccc2)C(F)(F)F)N1CCN(C(=O)c2nocc2)CC1
• Canonical SMILES: O=C(c1nocc1)N1CCN(CC1)c1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O2/c19-18(20,21)16-11-15(12-3-1-2-4-13(12)22-16)24-6-8-25(9-7-24)17(26)14-5-10-27-23-14/h1-5,10-11H,6-9H2
• InChIKey: VFJKQHNTPLYSKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline
• IUPAC传统名: 4-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline
• 别名: 4-[4-(isoxazol-3-ylcarbonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1441555
• LogD (pH = 7.4): 3.1807396
• Log P: 3.1812272
• 摩尔折射率: 92.0714 cm^3
• 极化性: 34.24512 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3