2,4,5-trifluoro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase编号: 333659
• 分子式: C13H11F3N2O2
• 平均质量: 284.2338496
• 单一同位素质量: 284.07726226
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)c(cc(c(c1)F)F)F
• Canonical SMILES: CN(C(=O)c1cc(F)c(cc1F)F)C(c1nocc1)C
• InChI: InChI=1S/C13H11F3N2O2/c1-7(12-3-4-20-17-12)18(2)13(19)8-5-10(15)11(16)6-9(8)14/h3-7H,1-2H3
• InChIKey: GLRPRCRQOHXQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trifluoro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: 2,4,5-trifluoro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: 2,4,5-trifluoro-N-(1-isoxazol-3-ylethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4385986
• LogD (pH = 7.4): 2.4385986
• Log P: 2.4385986
• 摩尔折射率: 65.6053 cm^3
• 极化性: 23.604074 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.73
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3