5-(5-amino-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl)-4-(benzoyloxy)-2-[(benzoyloxy)methyl]oxolan-3-yl benzoate

• ChemBase编号: 181507
• 分子式: C29H24N4O8
• 平均质量: 556.52286
• 单一同位素质量: 556.15941375
• SMILES: n1(C2C(C(C(O2)COC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c(=O)nc(cn1)N
• Canonical SMILES: Nc1cnn(c(=O)n1)C1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C29H24N4O8/c30-22-16-31-33(29(37)32-22)25-24(41-28(36)20-14-8-3-9-15-20)23(40-27(35)19-12-6-2-7-13-19)21(39-25)17-38-26(34)18-10-4-1-5-11-18/h1-16,21,23-25H,17H2,(H2,30,32,37)
• InChIKey: BNYBUTCVPIZYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-amino-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl)-4-(benzoyloxy)-2-[(benzoyloxy)methyl]oxolan-3-yl benzoate
• IUPAC传统名: 5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(benzoyloxy)-2-[(benzoyloxy)methyl]oxolan-3-yl benzoate

登记号

• PubChem SID: 164237417
• PubChem CID: 14550532

理论计算性质

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.711619
• LogD (pH = 7.4): 4.711619
• Log P: 4.711619
• 摩尔折射率: 142.0634 cm^3
• 极化性: 55.119503 Å^3
• 极化表面积: 159.18 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