[3,4,5-tris(acetyloxy)-6-[6-(dimethylamino)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate

• ChemBase编号: 192367
• 分子式: C19H26N4O11
• 平均质量: 486.42994
• 单一同位素质量: 486.15980767
• SMILES: n1(C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)nc(c(=O)[nH]c1=O)N(C)C
• Canonical SMILES: CC(=O)OCC1OC(C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)n1nc(N(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O11/c1-8(24)30-7-12-13(31-9(2)25)14(32-10(3)26)15(33-11(4)27)18(34-12)23-19(29)20-17(28)16(21-23)22(5)6/h12-15,18H,7H2,1-6H3,(H,20,28,29)
• InChIKey: FJUIGBPJSWMBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3,4,5-tris(acetyloxy)-6-[6-(dimethylamino)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate
• IUPAC传统名: [3,4,5-tris(acetyloxy)-6-[6-(dimethylamino)-3,5-dioxo-4H-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164248277
• PubChem CID: 4308566

理论计算性质

• Acid pKa: 7.5315185
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.6020801
• LogD (pH = 7.4): -1.834693
• Log P: -1.5981059
• 摩尔折射率: 106.1389 cm^3
• 极化性: 42.83048 Å^3
• 极化表面积: 179.44 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds