1,3-dimethyl-5-[2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione

• ChemBase编号: 798443
• 分子式: C12H15N3O4
• 平均质量: 265.2652
• 单一同位素质量: 265.10625598
• SMILES: C1(=CC=C2OCCN2C)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: O=C1N(C)C(=O)C(=CC=C2OCCN2C)C(=O)N1C
• InChI: InChI=1S/C12H15N3O4/c1-13-6-7-19-9(13)5-4-8-10(16)14(2)12(18)15(3)11(8)17/h4-5H,6-7H2,1-3H3
• InChIKey: JZEGWOILOCWEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 1,3-dimethyl-5-[2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
• 别名: 1,3-dimethyl-5-(2-(3-methyloxazolidin-2-ylidene)ethylidene)pyrimidine-2,4,6-trione

登记号

• CAS号: 428519-06-6

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9243862
• LogD (pH = 7.4): -0.07300115
• Log P: -0.037748672
• 摩尔折射率: 78.2299 cm^3
• 极化性: 25.328316 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%