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

• ChemBase编号: 187499
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H22N2O5/c1-26-16-8-11(9-17(27-2)20(16)28-3)18-19-13(10-15(23-18)21(24)25)12-6-4-5-7-14(12)22-19/h4-9,15,18,22-23H,10H2,1-3H3,(H,24,25)
• InChIKey: SAADZRJBOQGELC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243409
• PubChem CID: 2828312

理论计算性质

• Acid pKa: 1.3531152
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.12483014
• LogD (pH = 7.4): 0.047671195
• Log P: 0.12552537
• 摩尔折射率: 103.0819 cm^3
• 极化性: 41.34234 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: Rotamers
• 分类: Derivatives & analogs of Natural Compounds