ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate

• ChemBase编号: 119412
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: c1(c([nH]c2c1cc(cc2)OC)C(=O)OCC)CN(C)C
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1CN(C)C)cc(cc2)OC
• InChI: InChI=1S/C15H20N2O3/c1-5-20-15(18)14-12(9-17(2)3)11-8-10(19-4)6-7-13(11)16-14/h6-8,16H,5,9H2,1-4H3
• InChIKey: QLIOOHNAOUXZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
• 别名: ethyl 3-((dimethylamino)methyl)-5-methoxy-1H-indole-2-carboxylate

登记号

• PubChem SID: 162107577
• PubChem CID: 907671

理论计算性质

• Acid pKa: 11.176475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4952459
• LogD (pH = 7.4): 1.2788109
• Log P: 2.1360195
• 摩尔折射率: 78.8018 cm^3
• 极化性: 31.36982 Å^3
• 极化表面积: 54.56 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