2,2,2-trifluoroethyl N-(6-oxo-1-propyl-1,6-dihydropyridin-3-yl)carbamate

• ChemBase编号: 284722
• 分子式: C11H13F3N2O3
• 平均质量: 278.2277296
• 单一同位素质量: 278.08782695
• SMILES: n1(c(=O)ccc(c1)NC(=O)OCC(F)(F)F)CCC
• Canonical SMILES: CCCn1cc(ccc1=O)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C11H13F3N2O3/c1-2-5-16-6-8(3-4-9(16)17)15-10(18)19-7-11(12,13)14/h3-4,6H,2,5,7H2,1H3,(H,15,18)
• InChIKey: NZPHJNLZAUVIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(6-oxo-1-propyl-1,6-dihydropyridin-3-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(6-oxo-1-propylpyridin-3-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(6-oxo-1-propyl-1,6-dihydropyridin-3-yl)carbamate

登记号

• MDL号: MFCD20502242
• PubChem SID: 180670253
• PubChem CID: 53619598

理论计算性质

• Acid pKa: 12.294181
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4769077
• LogD (pH = 7.4): 1.476903
• Log P: 1.4769078
• 摩尔折射率: 62.2819 cm^3
• 极化性: 22.457346 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.609

产品相关信息

• 纯度: 95%