1,3-dimethyl 5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]benzene-1,3-dicarboxylate

• ChemBase编号: 214191
• 分子式: C23H26N2O7
• 平均质量: 442.46174
• 单一同位素质量: 442.17400118
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: COC(=O)c1cc(NC(=O)CN2CCc3c(C2)cc(c(c3)OC)OC)cc(c1)C(=O)OC
• InChI: InChI=1S/C23H26N2O7/c1-29-19-10-14-5-6-25(12-17(14)11-20(19)30-2)13-21(26)24-18-8-15(22(27)31-3)7-16(9-18)23(28)32-4/h7-11H,5-6,12-13H2,1-4H3,(H,24,26)
• InChIKey: NWBXUUGLXXUTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamido]benzene-1,3-dicarboxylate

登记号

• PubChem SID: 164270101
• PubChem CID: 4869624

理论计算性质

• Acid pKa: 12.845779
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0828125
• LogD (pH = 7.4): 2.5476747
• Log P: 2.5584278
• 摩尔折射率: 119.2492 cm^3
• 极化性: 44.976665 Å^3
• 极化表面积: 103.4 Å^2
• 可自由旋转的化学键: 9
• 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