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

• ChemBase编号: 191256
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)ccc1OC
• InChI: InChI=1S/C21H20N2O5/c1-27-15-7-6-12(10-16(15)28-2)11-22-20(25)17-19(24)14-5-3-4-13-8-9-23(18(13)14)21(17)26/h3-7,10,24H,8-9,11H2,1-2H3,(H,22,25)
• InChIKey: JIAQPIMGRWCGKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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: 164247166
• PubChem CID: 54682382

理论计算性质

• Acid pKa: 5.911182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.018515
• LogD (pH = 7.4): -0.3226522
• Log P: 1.1606572
• 摩尔折射率: 103.9292 cm^3
• 极化性: 39.25676 Å^3
• 极化表面积: 88.1 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