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

• ChemBase编号: 195889
• 分子式: C24H24N4O5
• 平均质量: 448.47116
• 单一同位素质量: 448.17466989
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(n(c1=N)CCc1ccc(c(c1)OC)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C24H24N4O5/c1-4-33-24(30)16-14-17-22(26-20-7-5-6-11-27(20)23(17)29)28(21(16)25)12-10-15-8-9-18(31-2)19(13-15)32-3/h5-9,11,13-14,25H,4,10,12H2,1-3H3
• InChIKey: XBYNAALWKITAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-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 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-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: 164251799
• PubChem CID: 3711941

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.443764
• LogD (pH = 7.4): 2.4480813
• Log P: 2.4481366
• 摩尔折射率: 144.6357 cm^3
• 极化性: 46.198956 Å^3
• 极化表面积: 104.52 Å^2
• 可自由旋转的化学键: 8
• 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