2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)acetamide

• ChemBase编号: 792914
• 分子式: C16H20FN3O4
• 平均质量: 337.3461032
• 单一同位素质量: 337.14378436
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1C(=O)CCNC1=O)Cc1ccccc1F
• InChI: InChI=1S/C16H20FN3O4/c1-24-9-8-19(10-12-4-2-3-5-13(12)17)15(22)11-20-14(21)6-7-18-16(20)23/h2-5H,6-11H2,1H3,(H,18,23)
• InChIKey: FNFJOASEIMZGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-(2-fluorobenzyl)-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.817895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.050939314
• LogD (pH = 7.4): -0.050940935
• Log P: -0.050939295
• 摩尔折射率: 84.2149 cm^3
• 极化性: 32.134853 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.4
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7