2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 793125
• 分子式: C15H16F3N3O3
• 平均质量: 343.3010496
• 单一同位素质量: 343.11437605
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CCNC1=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O3/c1-20(8-10-3-2-4-11(7-10)15(16,17)18)13(23)9-21-12(22)5-6-19-14(21)24/h2-4,7H,5-6,8-9H2,1H3,(H,19,24)
• InChIKey: HYAHRPSAIXELIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-methyl-N-[3-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.538868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7311827
• LogD (pH = 7.4): 0.73117965
• Log P: 0.73118275
• 摩尔折射率: 78.9287 cm^3
• 极化性: 29.264362 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.61
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5