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

• ChemBase编号: 115570
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: n12c(nnc(c1=O)C(=O)OCC)N(CC2)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)c1nnc2n(c1=O)CCN2c1ccc(cc1)OC
• InChI: InChI=1S/C15H16N4O4/c1-3-23-14(21)12-13(20)19-9-8-18(15(19)17-16-12)10-4-6-11(22-2)7-5-10/h4-7H,3,8-9H2,1-2H3
• InChIKey: BTUBCOSAVKMXTN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11986653
• PubChem SID: 162101487
• PubChem CID: 11507951

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.752876
• LogD (pH = 7.4): 1.752876
• Log P: 1.752876
• 摩尔折射率: 81.9621 cm^3
• 极化性: 30.776203 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.65353

产品相关信息

• 纯度: 95+%