1-(3-ethoxy-4-hydroxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 188279
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)O)OCC)C(=O)O
• Canonical SMILES: CCOc1cc(ccc1O)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O4/c1-2-26-17-9-11(7-8-16(17)23)18-19-13(10-15(22-18)20(24)25)12-5-3-4-6-14(12)21-19/h3-9,15,18,21-23H,2,10H2,1H3,(H,24,25)
• InChIKey: PPNKTDMWBDVVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethoxy-4-hydroxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-(3-ethoxy-4-hydroxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164244189
• PubChem CID: 3800215

理论计算性质

• Acid pKa: 1.474351
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.49345103
• LogD (pH = 7.4): 0.4346515
• Log P: 0.49393263
• 摩尔折射率: 96.885 cm^3
• 极化性: 38.75047 Å^3
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds