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

• ChemBase编号: 191633
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OCC)OC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-3-27-17-9-8-12(10-18(17)26-2)19-20-14(11-16(23-19)21(24)25)13-6-4-5-7-15(13)22-20/h4-10,16,19,22-23H,3,11H2,1-2H3,(H,24,25)
• InChIKey: ARQBIPNBQSNAOO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247543
• PubChem CID: 3305557

理论计算性质

• Acid pKa: 1.4684637
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.63937485
• LogD (pH = 7.4): 0.5811016
• Log P: 0.6398541
• 摩尔折射率: 101.3673 cm^3
• 极化性: 40.665443 Å^3
• 极化表面积: 83.58 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