5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 3052
• 分子式: C17H14N2O4
• 平均质量: 310.30406
• 单一同位素质量: 310.09535694
• SMILES: N1C(=O)NC(=O)C(C1=O)(C)c1ccc(cc1)Oc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)(C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
• InChIKey: RTBMLCLTYAPKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
• 别名: 5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione

登记号

• PubChem SID: 46505847; 160966498
• PubChem CID: 1836

理论计算性质

JChem

• Acid pKa: 8.139456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.461065
• LogD (pH = 7.4): 2.3902571
• Log P: 2.4620485
• 摩尔折射率: 81.3861 cm^3
• 极化性: 31.643496 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.75
• LOG S: -4.35
• 溶解度: 1.39e-02 g/l

详细说明

DrugBank - DB03368

Drug information: experimental