4,5-bis(acetyloxy)-6-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxan-3-yl acetate

• ChemBase编号: 191587
• 分子式: C14H17N3O9
• 平均质量: 371.29948
• 单一同位素质量: 371.09647914
• SMILES: n1(C2C(C(C(OC(=O)C)CO2)OC(=O)C)OC(=O)C)c(=O)[nH]c(=O)cn1
• Canonical SMILES: CC(=O)OC1C(OC(=O)C)C(COC1n1ncc(=O)[nH]c1=O)OC(=O)C
• InChI: InChI=1S/C14H17N3O9/c1-6(18)24-9-5-23-13(17-14(22)16-10(21)4-15-17)12(26-8(3)20)11(9)25-7(2)19/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)
• InChIKey: RWXMBOHMNHIISC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247497
• PubChem CID: 3498599

理论计算性质

• Acid pKa: 7.7811384
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0708708
• LogD (pH = 7.4): -1.2175702
• Log P: -1.0686293
• 摩尔折射率: 78.0727 cm^3
• 极化性: 31.683298 Å^3
• 极化表面积: 149.9 Å^2
• 可自由旋转的化学键: 7
• 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