2-(4,7-dimethoxy-1-methyl-1H-indole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 225707
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(n(c2c(c1)c(ccc2OC)OC)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N1CCc2c(C1)cccc2)OC
• InChI: InChI=1S/C21H22N2O3/c1-22-17(12-16-18(25-2)8-9-19(26-3)20(16)22)21(24)23-11-10-14-6-4-5-7-15(14)13-23/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: ZACVKXHEYFYEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,7-dimethoxy-1-methyl-1H-indole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(4,7-dimethoxy-1-methylindole-2-carbonyl)-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164281617
• PubChem CID: 71753484

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9626963
• LogD (pH = 7.4): 2.9626966
• Log P: 2.9626966
• 摩尔折射率: 101.6391 cm^3
• 极化性: 39.564316 Å^3
• 极化表面积: 43.7 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds