3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzoic acid

• ChemBase编号: 788566
• 分子式: C11H8N2O4
• 平均质量: 232.19222
• 单一同位素质量: 232.04840675
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C11H8N2O4/c14-9-8(5-12-11(17)13-9)6-2-1-3-7(4-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14,17)
• InChIKey: KZHXAYBLZWZJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzoic acid
• IUPAC传统名: 3-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)benzoic acid
• 别名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.971256
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0667481
• LogD (pH = 7.4): -2.7074387
• Log P: 0.4703797
• 摩尔折射率: 57.6776 cm^3
• 极化性: 21.633991 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.17
• LOG S: -1.89
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 2