(2R,3R,4R,5R)-2-(5-benzamido-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl)-4-(benzoyloxy)-5-(hydroxymethyl)oxolan-3-yl benzoate

• ChemBase编号: 184037
• 分子式: C29H24N4O8
• 平均质量: 556.52286
• 单一同位素质量: 556.15941375
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)CO)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c(=O)nc(cn1)NC(=O)c1ccccc1
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)n1ncc(nc1=O)NC(=O)c1ccccc1
• InChI: InChI=1S/C29H24N4O8/c34-17-21-23(40-27(36)19-12-6-2-7-13-19)24(41-28(37)20-14-8-3-9-15-20)26(39-21)33-29(38)32-22(16-30-33)31-25(35)18-10-4-1-5-11-18/h1-16,21,23-24,26,34H,17H2,(H,31,32,35,38)/t21-,23-,24-,26-/m1/s1
• InChIKey: UXQCBWNFMHYCKY-IGGXFAESSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239947
• PubChem CID: 16395869

理论计算性质

• Acid pKa: 12.804068
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 4.001935
• LogD (pH = 7.4): 4.0019336
• Log P: 4.001935
• 摩尔折射率: 142.3557 cm^3
• 极化性: 54.867195 Å^3
• 极化表面积: 156.19 Å^2
• 可自由旋转的化学键: 10
• 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