2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 704093
• 分子式: C15H14F3N3O3
• 平均质量: 341.2851696
• 单一同位素质量: 341.09872598
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O3/c1-8-11(13(23)21-14(24)20-8)6-12(22)19-7-9-3-2-4-10(5-9)15(16,17)18/h2-5H,6-7H2,1H3,(H,19,22)(H2,20,21,23,24)
• InChIKey: SIMHMCJFZHZUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-[3-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.937914
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8856985
• LogD (pH = 7.4): 0.8844718
• Log P: 0.8857142
• 摩尔折射率: 79.7171 cm^3
• 极化性: 29.009377 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 0.85
• LOG S: -3.78
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 4