5-(2-fluoro-5-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 589861
• 分子式: C11H9FN2O3
• 平均质量: 236.1991632
• 单一同位素质量: 236.05972038
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1c[nH]c(=O)[nH]c1=O)F
• InChI: InChI=1S/C11H9FN2O3/c1-17-6-2-3-9(12)7(4-6)8-5-13-11(16)14-10(8)15/h2-5H,1H3,(H2,13,14,15,16)
• InChIKey: HSKULOBNKKUFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-5-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-fluoro-5-methoxyphenyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-fluoro-5-methoxyphenyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 摩尔折射率: 57.101 cm^3
• 极化性: 21.518436 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.388984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.79777205
• LogD (pH = 7.4): 0.7934464
• Log P: 0.7978275

Provided by Chembridge

• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.29