9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-6-yl 4-methoxybenzoate

• ChemBase编号: 194462
• 分子式: C22H19NO5
• 平均质量: 377.38996
• 单一同位素质量: 377.12632271
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(OC(=O)c1ccc(cc1)OC)c3
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1cc2C(=CC(N3c2c(c1)C(=O)C3=O)(C)C)C
• InChI: InChI=1S/C22H19NO5/c1-12-11-22(2,3)23-18-16(12)9-15(10-17(18)19(24)20(23)25)28-21(26)13-5-7-14(27-4)8-6-13/h5-11H,1-4H3
• InChIKey: MCDZJWXLFWUNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl 4-methoxybenzoate
• IUPAC传统名: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl 4-methoxybenzoate

登记号

• PubChem SID: 164250372
• PubChem CID: 1567516

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.677063
• LogD (pH = 7.4): 3.677063
• Log P: 3.677063
• 摩尔折射率: 104.0692 cm^3
• 极化性: 39.355732 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4
• 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