1-(2,5-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 201326
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(ccc(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)OC
• InChI: InChI=1S/C20H20N2O4/c1-25-11-7-8-17(26-2)14(9-11)19-18-13(10-16(22-19)20(23)24)12-5-3-4-6-15(12)21-18/h3-9,16,19,21-22H,10H2,1-2H3,(H,23,24)
• InChIKey: IQTPIYGSTAUKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164257236
• PubChem CID: 3844892

理论计算性质

• Acid pKa: 1.596267
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.29857272
• LogD (pH = 7.4): 0.1400373
• Log P: 0.3002168
• 摩尔折射率: 96.6187 cm^3
• 极化性: 38.820652 Å^3
• 极化表面积: 83.58 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

• 分类: Derivatives & analogs of Natural Compounds