4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-(6-methyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxolan-3-yl benzoate

• ChemBase编号: 181959
• 分子式: C30H25N3O9
• 平均质量: 571.5342
• 单一同位素质量: 571.1590794
• SMILES: n1(C2C(C(C(O2)COC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)nc(c(=O)[nH]c1=O)C
• Canonical SMILES: O=C(c1ccccc1)OC1C(COC(=O)c2ccccc2)OC(C1OC(=O)c1ccccc1)n1nc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C30H25N3O9/c1-18-25(34)31-30(38)33(32-18)26-24(42-29(37)21-15-9-4-10-16-21)23(41-28(36)20-13-7-3-8-14-20)22(40-26)17-39-27(35)19-11-5-2-6-12-19/h2-16,22-24,26H,17H2,1H3,(H,31,34,38)
• InChIKey: GWMZKXRYVUGEPF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237869
• PubChem CID: 3753645

理论计算性质

• Acid pKa: 7.7352705
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.058786
• LogD (pH = 7.4): 4.898584
• Log P: 5.0612764
• 摩尔折射率: 144.5739 cm^3
• 极化性: 56.32333 Å^3
• 极化表面积: 149.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds