N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase编号: 191030
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)ccc1OC
• InChI: InChI=1S/C22H22N2O5/c1-28-16-7-6-13(12-17(16)29-2)8-10-23-21(26)18-20(25)15-5-3-4-14-9-11-24(19(14)15)22(18)27/h3-7,12,25H,8-11H2,1-2H3,(H,23,26)
• InChIKey: YADSQYSMQQGGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

登记号

• PubChem SID: 164246940
• PubChem CID: 54682376

理论计算性质

• Acid pKa: 6.0467167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.340936
• LogD (pH = 7.4): 0.09145974
• Log P: 1.4493183
• 摩尔折射率: 108.6842 cm^3
• 极化性: 41.09498 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6
• 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