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

• ChemBase编号: 191196
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C21H20N2O4/c1-27-15-7-5-13(6-8-15)9-11-22-20(25)17-19(24)16-4-2-3-14-10-12-23(18(14)16)21(17)26/h2-8,24H,9-12H2,1H3,(H,22,25)
• InChIKey: NDSGPJNBAHPYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC传统名: 9-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-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: 164247106
• PubChem CID: 54682381

理论计算性质

• Acid pKa: 6.2333865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5334722
• LogD (pH = 7.4): 0.4210823
• Log P: 1.6069896
• 摩尔折射率: 102.221 cm^3
• 极化性: 38.56264 Å^3
• 极化表面积: 78.87 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