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

• ChemBase编号: 184843
• 分子式: C14H17N3O8S
• 平均质量: 387.36508
• 单一同位素质量: 387.07363552
• SMILES: n1(C2C(C(C(OC(=O)C)CO2)OC(=O)C)OC(=O)C)c(=O)[nH]c(=S)cn1
• Canonical SMILES: CC(=O)OC1C(OC(=O)C)C(COC1n1ncc(=S)[nH]c1=O)OC(=O)C
• InChI: InChI=1S/C14H17N3O8S/c1-6(18)23-9-5-22-13(17-14(21)16-10(26)4-15-17)12(25-8(3)20)11(9)24-7(2)19/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)
• InChIKey: NZFFGFFXGOVKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-bis(acetyloxy)-6-(3-oxo-5-sulfanylidene-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-oxo-5-sulfanylidene-4H-1,2,4-triazin-2-yl)oxan-3-yl acetate

登记号

• PubChem SID: 164240753
• PubChem CID: 4617408

理论计算性质

• Acid pKa: 7.2893796
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18567619
• LogD (pH = 7.4): -0.53226966
• Log P: -0.17875974
• 摩尔折射率: 86.0636 cm^3
• 极化性: 34.868008 Å^3
• 极化表面积: 132.83 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