2-(2,3-dimethyl-1H-indole-5-carbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 213718
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H24N2O3/c1-13-14(2)23-19-6-5-16(9-18(13)19)22(25)24-8-7-15-10-20(26-3)21(27-4)11-17(15)12-24/h5-6,9-11,23H,7-8,12H2,1-4H3
• InChIKey: VUEXLOUGBAEPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethyl-1H-indole-5-carbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(2,3-dimethyl-1H-indole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164269628
• PubChem CID: 4868821

理论计算性质

• Acid pKa: 17.12426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5320017
• LogD (pH = 7.4): 3.532002
• Log P: 3.532002
• 摩尔折射率: 107.0558 cm^3
• 极化性: 41.315834 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3
• 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