5-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-2,3-dione

• ChemBase编号: 200615
• 分子式: C15H15NO3
• 平均质量: 257.2845
• 单一同位素质量: 257.10519335
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)ccc3OC
• Canonical SMILES: COc1ccc2c3c1C(=O)C(=O)N3C(C=C2C)(C)C
• InChI: InChI=1S/C15H15NO3/c1-8-7-15(2,3)16-12-9(8)5-6-10(19-4)11(12)13(17)14(16)18/h5-7H,1-4H3
• InChIKey: HOKPHCZNVHWSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-2,3-dione
• IUPAC传统名: 5-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-2,3-dione

登记号

• PubChem SID: 164256525
• PubChem CID: 1758358

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0156276
• LogD (pH = 7.4): 2.0156276
• Log P: 2.0156276
• 摩尔折射率: 72.2663 cm^3
• 极化性: 27.199825 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 1
• 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