2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide

• ChemBase编号: 771052
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: C1(=O)N(c2c(C(=O)N(Cc3c(O)cccc3)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N(Cc1ccccc1O)C
• InChI: InChI=1S/C19H19N3O4/c1-21(12-13-6-2-5-9-16(13)23)18(25)14-7-3-4-8-15(14)22-11-10-17(24)20-19(22)26/h2-9,23H,10-12H2,1H3,(H,20,24,26)
• InChIKey: YQDKBVPRHBEBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-(2-hydroxybenzyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.221798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.387245
• LogD (pH = 7.4): 1.3808686
• Log P: 1.387327
• 摩尔折射率: 95.8851 cm^3
• 极化性: 36.114925 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.02
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4