1,3-dimethyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 787836
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1(=O)n(c(=O)cc(c2nc(no2)c2c(C)cccc2)n1C)C
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H14N4O3/c1-9-6-4-5-7-10(9)13-16-14(22-17-13)11-8-12(20)19(3)15(21)18(11)2/h4-8H,1-3H3
• InChIKey: SBYZSCRKSNPGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9328862
• LogD (pH = 7.4): 1.9328862
• Log P: 1.9328862
• 摩尔折射率: 91.9914 cm^3
• 极化性: 30.084274 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.87
• 极化表面积: 82.92 Å^2
• 可自由旋转的化学键: 2