ethyl 4-oxo-8-phenyl-4H,6H,7H,8H-imidazolidino[2,1-c][1,2,4]triazine-3-carboxylate

• ChemBase编号: 115569
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: n12c(nnc(c1=O)C(=O)OCC)N(CC2)c1ccccc1
• Canonical SMILES: CCOC(=O)c1nnc2n(c1=O)CCN2c1ccccc1
• InChI: InChI=1S/C14H14N4O3/c1-2-21-13(20)11-12(19)18-9-8-17(14(18)16-15-11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: HXGCZLLXFXHDNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-8-phenyl-4H,6H,7H,8H-imidazolidino[2,1-c][1,2,4]triazine-3-carboxylate
• IUPAC传统名: ethyl 4-oxo-8-phenyl-6H,7H-imidazolidino[2,1-c][1,2,4]triazine-3-carboxylate
• 别名: ethyl 4-oxo-8-phenyl-4,6,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazine-3-carboxylate

登记号

• MDL号: MFCD11986652
• PubChem SID: 162100391
• PubChem CID: 44116750

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9105473
• LogD (pH = 7.4): 1.9105473
• Log P: 1.9105473
• 摩尔折射率: 75.4989 cm^3
• 极化性: 28.228903 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.69753

产品相关信息

• 纯度: 95+%