methyl 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]-1H-indole-2-carboxylate

• ChemBase编号: 186937
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: c1(c(c2c([nH]1)cccc2)NC(=O)CN1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1CCc3c(C1)cc(c(c3)OC)OC)cccc2
• InChI: InChI=1S/C23H25N3O5/c1-29-18-10-14-8-9-26(12-15(14)11-19(18)30-2)13-20(27)25-21-16-6-4-5-7-17(16)24-22(21)23(28)31-3/h4-7,10-11,24H,8-9,12-13H2,1-3H3,(H,25,27)
• InChIKey: VIKQEQXSFNLLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]-1H-indole-2-carboxylate
• IUPAC传统名: methyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamido]-1H-indole-2-carboxylate

登记号

• PubChem SID: 164242847
• PubChem CID: 1756982

理论计算性质

• Acid pKa: 10.57086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4890661
• LogD (pH = 7.4): 3.1998308
• Log P: 3.2237139
• 摩尔折射率: 118.1879 cm^3
• 极化性: 45.71679 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 7
• 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