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

• ChemBase编号: 202013
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: N12C(=O)C(=O)c3c1c(C(CC2(C)C)C)cc(OC(=O)c1c(OC)cccc1)c3
• Canonical SMILES: COc1ccccc1C(=O)Oc1cc2C(C)CC(N3c2c(c1)C(=O)C3=O)(C)C
• InChI: InChI=1S/C22H21NO5/c1-12-11-22(2,3)23-18-15(12)9-13(10-16(18)19(24)20(23)25)28-21(26)14-7-5-6-8-17(14)27-4/h5-10,12H,11H2,1-4H3
• InChIKey: JKTDRVCTSOXYKI-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-trien-6-yl 2-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-trien-6-yl 2-methoxybenzoate

登记号

• PubChem SID: 164257923
• PubChem CID: 2959646

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7880018
• LogD (pH = 7.4): 3.7880018
• Log P: 3.7880018
• 摩尔折射率: 103.3732 cm^3
• 极化性: 39.529583 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