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

• ChemBase编号: 188833
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c1(c(NC(=O)C(N2Cc3c(cc(c(c3)OC)OC)CC2)C)c2c([nH]1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)C(N1CCc3c(C1)cc(c(c3)OC)OC)C)cccc2
• InChI: InChI=1S/C24H27N3O5/c1-14(27-10-9-15-11-19(30-2)20(31-3)12-16(15)13-27)23(28)26-21-17-7-5-6-8-18(17)25-22(21)24(29)32-4/h5-8,11-12,14,25H,9-10,13H2,1-4H3,(H,26,28)
• InChIKey: WIBXXJIGJNLJDK-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)propanamido]-1H-indole-2-carboxylate
• IUPAC传统名: methyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamido]-1H-indole-2-carboxylate

登记号

• PubChem SID: 164244743
• PubChem CID: 4584710

理论计算性质

• Acid pKa: 10.547701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8565931
• LogD (pH = 7.4): 3.7522352
• Log P: 3.792478
• 摩尔折射率: 122.6818 cm^3
• 极化性: 47.55744 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