ethyl 2-cyano-2-[(3Z)-6-methoxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-3-ylidene]acetate

• ChemBase编号: 60675
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: N12C(=O)/C(=C(\C(=O)OCC)/C#N)/c3c1c(C(=CC2(C)C)C)cc(c3)OC
• Canonical SMILES: CCOC(=O)/C(=C/1\C(=O)N2c3c1cc(OC)cc3C(=CC2(C)C)C)/C#N
• InChI: InChI=1S/C20H20N2O4/c1-6-26-19(24)15(10-21)16-14-8-12(25-5)7-13-11(2)9-20(3,4)22(17(13)14)18(16)23/h7-9H,6H2,1-5H3/b16-15-
• InChIKey: YPOTWQRBIRYNKI-NXVVXOECSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-cyano-2-[(3Z)-6-methoxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-3-ylidene]acetate
• IUPAC传统名: ethyl 2-cyano-2-[(3Z)-6-methoxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-3-ylidene]acetate
• 别名: Ethyl (2Z)-cyano(8-methoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)acetate

登记号

• MDL号: MFCD04226351
• PubChem SID: 162026416
• PubChem CID: 1506118

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7002075
• LogD (pH = 7.4): 2.7002075
• Log P: 2.7002075
• 摩尔折射率: 97.641 cm^3
• 极化性: 36.798855 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false