ethyl 6-imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

• ChemBase编号: 192319
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(n(c1=N)CCc1ccccc1)nc1n(c2=O)cccc1
• InChI: InChI=1S/C22H20N4O3/c1-2-29-22(28)16-14-17-20(24-18-10-6-7-12-25(18)21(17)27)26(19(16)23)13-11-15-8-4-3-5-9-15/h3-10,12,14,23H,2,11,13H2,1H3
• InChIKey: HJTNYUYTMGJAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• IUPAC传统名: ethyl 6-imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

登记号

• PubChem SID: 164248229
• PubChem CID: 1322788

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.759114
• LogD (pH = 7.4): 2.763424
• Log P: 2.7634792
• 摩尔折射率: 131.7093 cm^3
• 极化性: 41.134453 Å^3
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds