ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-16-carboxylate

• ChemBase编号: 193099
• 分子式: C20H15NO4
• 平均质量: 333.3374
• 单一同位素质量: 333.10010797
• SMILES: c1(c2c3c(n(c1=O)C)cccc3c(=O)c1c2cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(=O)n(C)c2c3c1c1ccccc1c(=O)c3ccc2
• InChI: InChI=1S/C20H15NO4/c1-3-25-20(24)17-16-11-7-4-5-8-12(11)18(22)13-9-6-10-14(15(13)16)21(2)19(17)23/h4-10H,3H2,1-2H3
• InChIKey: WXSNKVBZNWFPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-16-carboxylate
• IUPAC传统名: ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-16-carboxylate

登记号

• PubChem SID: 164249009
• PubChem CID: 906418

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7037926
• LogD (pH = 7.4): 2.7037926
• Log P: 2.7037926
• 摩尔折射率: 102.0573 cm^3
• 极化性: 35.190254 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3
• 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