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

• ChemBase编号: 182867
• 分子式: C29H22ClN3O8
• 平均质量: 575.95328
• 单一同位素质量: 575.10954236
• SMILES: n1([C@H]2C(C([C@H](O2)COC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c(=O)nc(cn1)Cl
• Canonical SMILES: Clc1cnn(c(=O)n1)[C@@H]1O[C@@H](C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C29H22ClN3O8/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/t21-,23?,24?,25-/m1/s1
• InChIKey: FSALUYDNLZJSHA-MNBFTAMVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238777
• PubChem CID: 25088385

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.9947243
• LogD (pH = 7.4): 5.9947243
• Log P: 5.9947243
• 摩尔折射率: 143.9776 cm^3
• 极化性: 55.864967 Å^3
• 极化表面积: 133.16 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