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

• ChemBase编号: 183170
• 分子式: C57H48N4O16
• 平均质量: 1045.00822
• 单一同位素质量: 1044.30653148
• SMILES: n1(c(=O)n(c(=O)c(n1)N(C)C)C1C(C(C(O1)COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C1C(C(C(O1)COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC1C(OC(=O)c2ccccc2)C(OC1n1nc(N(C)C)c(=O)n(c1=O)C1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C57H48N4O16/c1-59(2)47-48(62)60(49-45(76-55(67)39-29-17-7-18-30-39)43(74-53(65)37-25-13-5-14-26-37)41(72-49)33-70-51(63)35-21-9-3-10-22-35)57(69)61(58-47)50-46(77-56(68)40-31-19-8-20-32-40)44(75-54(66)38-27-15-6-16-28-38)42(73-50)34-71-52(64)36-23-11-4-12-24-36/h3-32,41-46,49-50H,33-34H2,1-2H3
• InChIKey: JNRNIJXHDHXSIY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239080
• PubChem CID: 16132933

理论计算性质

• 质子受体: 12
• 质子供体: 0
• LogD (pH = 5.5): 10.679575
• LogD (pH = 7.4): 10.679575
• Log P: 10.679575
• 摩尔折射率: 269.0987 cm^3
• 极化性: 105.01758 Å^3
• 极化表面积: 232.48 Å^2
• 可自由旋转的化学键: 23
• 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