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

• ChemBase编号: 198702
• 分子式: C24H27N3O6
• 平均质量: 453.48768
• 单一同位素质量: 453.1899856
• SMILES: c1(c(c2c([nH]1)cccc2OC)NC(=O)CN1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)OC
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)CC(=O)Nc1c([nH]c2c1c(OC)ccc2)C(=O)OC
• InChI: InChI=1S/C24H27N3O6/c1-30-17-7-5-6-16-21(17)22(23(25-16)24(29)33-4)26-20(28)13-27-9-8-14-10-18(31-2)19(32-3)11-15(14)12-27/h5-7,10-11,25H,8-9,12-13H2,1-4H3,(H,26,28)
• InChIKey: SMVAGBRRERFNHW-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]-4-methoxy-1H-indole-2-carboxylate
• IUPAC传统名: methyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamido]-4-methoxy-1H-indole-2-carboxylate

登记号

• PubChem SID: 164254612
• PubChem CID: 1753232

理论计算性质

• Acid pKa: 10.682036
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3737671
• LogD (pH = 7.4): 3.0448382
• Log P: 3.0660427
• 摩尔折射率: 124.6511 cm^3
• 极化性: 48.245358 Å^3
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 8
• 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