N-ethyl-N-(oxan-4-ylmethyl)-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase编号: 740499
• 分子式: C16H21F3N2O3
• 平均质量: 346.3447496
• 单一同位素质量: 346.1504272
• SMILES: c1(c(=O)n(CC(=O)N(CC2CCOCC2)CC)ccc1)C(F)(F)F
• Canonical SMILES: CCN(C(=O)Cn1cccc(c1=O)C(F)(F)F)CC1CCOCC1
• InChI: InChI=1S/C16H21F3N2O3/c1-2-20(10-12-5-8-24-9-6-12)14(22)11-21-7-3-4-13(15(21)23)16(17,18)19/h3-4,7,12H,2,5-6,8-11H2,1H3
• InChIKey: GKJIBRPJFONIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-ylmethyl)-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide
• IUPAC传统名: N-ethyl-N-(oxan-4-ylmethyl)-2-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetamide
• 别名: N-ethyl-2-[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.294746
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8975032
• LogD (pH = 7.4): 0.8975032
• Log P: 0.8975032
• 摩尔折射率: 83.9739 cm^3
• 极化性: 30.768126 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: 1.22
• LOG S: -2.77
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6