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

• ChemBase编号: 323197
• 分子式: C14H17F3N2O4
• 平均质量: 334.2909896
• 单一同位素质量: 334.11404169
• SMILES: c1(c(=O)n(CC(=O)N(CC2OCCOC2)C)ccc1)C(F)(F)F
• Canonical SMILES: CN(C(=O)Cn1cccc(c1=O)C(F)(F)F)CC1OCCOC1
• InChI: InChI=1S/C14H17F3N2O4/c1-18(7-10-9-22-5-6-23-10)12(20)8-19-4-2-3-11(13(19)21)14(15,16)17/h2-4,10H,5-9H2,1H3
• InChIKey: ZGBUJVZCNSVWAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.301786
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.086800516
• LogD (pH = 7.4): -0.086800516
• Log P: -0.086800516
• 摩尔折射率: 75.72 cm^3
• 极化性: 27.93913 Å^3
• 极化表面积: 59.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.91
• 极化表面积: 60.77 Å^2