[4-bromo-5-(6-bromo-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate

• ChemBase编号: 222153
• 分子式: C14H17Br2N3O7
• 平均质量: 499.10868
• 单一同位素质量: 496.9433239
• SMILES: n1(C2C(C(C(O2)COC(=O)CC)OC(=O)CC)Br)nc(c(=O)[nH]c1=O)Br
• Canonical SMILES: CCC(=O)OC1C(COC(=O)CC)OC(C1Br)n1nc(Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H17Br2N3O7/c1-3-7(20)24-5-6-10(26-8(21)4-2)9(15)13(25-6)19-14(23)17-12(22)11(16)18-19/h6,9-10,13H,3-5H2,1-2H3,(H,17,22,23)
• InChIKey: LMKFFNJPJUYLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-bromo-5-(6-bromo-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate
• IUPAC传统名: [4-bromo-5-(6-bromo-3,5-dioxo-4H-1,2,4-triazin-2-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate

登记号

• PubChem SID: 164278063
• PubChem CID: 42648962

理论计算性质

• Acid pKa: 6.1569986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8993355
• LogD (pH = 7.4): 0.7965923
• Log P: 1.98471
• 摩尔折射率: 91.6055 cm^3
• 极化性: 36.75817 Å^3
• 极化表面积: 123.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Solv. with 0,5 Dioxane
• 分类: Rare Derivatives of Natural Compounds