N-ethyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 682289
• 分子式: C12H15F3N2O3
• 平均质量: 292.2543096
• 单一同位素质量: 292.10347701
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CC(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)Cn1cccc(c1=O)OC)CC(F)(F)F
• InChI: InChI=1S/C12H15F3N2O3/c1-3-16(8-12(13,14)15)10(18)7-17-6-4-5-9(20-2)11(17)19/h4-6H,3,7-8H2,1-2H3
• InChIKey: SBNHSMBAUCJMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: N-ethyl-2-(3-methoxy-2-oxopyridin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
• 别名: N-ethyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.204449
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53683805
• LogD (pH = 7.4): 0.53683805
• Log P: 0.53683805
• 摩尔折射率: 67.5595 cm^3
• 极化性: 24.248573 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.19
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6