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

• ChemBase编号: 115571
• 分子式: C14H13FN4O3
• 平均质量: 304.2764232
• 单一同位素质量: 304.09716852
• SMILES: n12c(nnc(c1=O)C(=O)OCC)N(CC2)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)c1nnc2n(c1=O)CCN2c1ccc(cc1)F
• InChI: InChI=1S/C14H13FN4O3/c1-2-22-13(21)11-12(20)19-8-7-18(14(19)17-16-11)10-5-3-9(15)4-6-10/h3-6H,2,7-8H2,1H3
• InChIKey: FPJNCJBYUKTFBT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11986654
• PubChem SID: 162100482
• PubChem CID: 44116751

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0532491
• LogD (pH = 7.4): 2.0532491
• Log P: 2.0532491
• 摩尔折射率: 75.7153 cm^3
• 极化性: 27.992483 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: 1.85053

产品相关信息

• 纯度: 95+%