methyl 1-(2,3,4-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 187364
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(c(c(cc1)OC)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2ccc(c(c2OC)OC)OC)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H24N2O5/c1-26-17-10-9-13(20(27-2)21(17)28-3)18-19-14(11-16(24-18)22(25)29-4)12-7-5-6-8-15(12)23-19/h5-10,16,18,23-24H,11H2,1-4H3
• InChIKey: NTNSELIRIYLDRI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243274
• PubChem CID: 5238665

理论计算性质

• Acid pKa: 15.182879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7272522
• LogD (pH = 7.4): 2.7371783
• Log P: 2.7373064
• 摩尔折射率: 107.851 cm^3
• 极化性: 43.437862 Å^3
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6
• 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