ethyl 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]-5,6-dimethoxy-1H-indole-2-carboxylate

• ChemBase编号: 198851
• 分子式: C26H31N3O7
• 平均质量: 497.54024
• 单一同位素质量: 497.21620035
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)CN1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CN1CCc3c(C1)cc(c(c3)OC)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C26H31N3O7/c1-6-36-26(31)25-24(17-11-21(34-4)22(35-5)12-18(17)27-25)28-23(30)14-29-8-7-15-9-19(32-2)20(33-3)10-16(15)13-29/h9-12,27H,6-8,13-14H2,1-5H3,(H,28,30)
• InChIKey: HUOOUVBWVWTFJT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254761
• PubChem CID: 1802941

理论计算性质

• Acid pKa: 10.813467
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5405352
• LogD (pH = 7.4): 3.2420585
• Log P: 3.2651792
• 摩尔折射率: 135.8629 cm^3
• 极化性: 52.609673 Å^3
• 极化表面积: 111.35 Å^2
• 可自由旋转的化学键: 10
• 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