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

• ChemBase编号: 192461
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(cc(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)c(cc1C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)OC
• InChI: InChI=1S/C21H22N2O5/c1-26-16-10-18(28-3)17(27-2)9-13(16)20-19-12(8-15(23-20)21(24)25)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3,(H,24,25)
• InChIKey: UCESPARULGXJHG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248371
• PubChem CID: 3757243

理论计算性质

• Acid pKa: 1.3475162
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.13250163
• LogD (pH = 7.4): -0.045713477
• Log P: 0.13458644
• 摩尔折射率: 103.0819 cm^3
• 极化性: 41.340168 Å^3
• 极化表面积: 92.81 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

• 简要说明: 2 Isomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds