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

• ChemBase编号: 194617
• 分子式: C23H21NO6
• 平均质量: 407.41594
• 单一同位素质量: 407.1368874
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(OC(=O)c1cc(c(cc1)OC)OC)c3
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1cc2C(=CC(N3c2c(c1)C(=O)C3=O)(C)C)C
• InChI: InChI=1S/C23H21NO6/c1-12-11-23(2,3)24-19-15(12)9-14(10-16(19)20(25)21(24)26)30-22(27)13-6-7-17(28-4)18(8-13)29-5/h6-11H,1-5H3
• InChIKey: BDXQLRJYFWOUNU-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 3,4-dimethoxybenzoate
• 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 3,4-dimethoxybenzoate

登记号

• PubChem SID: 164250527
• PubChem CID: 1601677

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5193918
• LogD (pH = 7.4): 3.5193918
• Log P: 3.5193918
• 摩尔折射率: 110.5324 cm^3
• 极化性: 41.89168 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 5
• 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