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

• ChemBase编号: 192491
• 分子式: C33H30N4O10
• 平均质量: 642.6121
• 单一同位素质量: 642.19619318
• SMILES: n1(C2C(C(C(O2)COC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c(=O)nc(cn1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNc1cnn(c(=O)n1)C1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C33H30N4O10/c1-2-43-26(38)19-34-25-18-35-37(33(42)36-25)29-28(47-32(41)23-16-10-5-11-17-23)27(46-31(40)22-14-8-4-9-15-22)24(45-29)20-44-30(39)21-12-6-3-7-13-21/h3-18,24,27-29H,2,19-20H2,1H3,(H,34,36,42)
• InChIKey: OXYJAFBKBDZTEF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248401
• PubChem CID: 3848949

理论计算性质

• Acid pKa: 17.612673
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 4.9699135
• LogD (pH = 7.4): 4.9699135
• Log P: 4.9699135
• 摩尔折射率: 162.4403 cm^3
• 极化性: 63.293205 Å^3
• 极化表面积: 171.49 Å^2
• 可自由旋转的化学键: 16
• 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