2-(4-bromo-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 223860
• 分子式: C21H21BrN2O3
• 平均质量: 429.30704
• 单一同位素质量: 428.07355454
• SMILES: n1(c2c(cc1)c(Br)ccc2)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1ccc2c1cccc2Br
• InChI: InChI=1S/C21H21BrN2O3/c1-26-19-10-14-6-8-24(12-15(14)11-20(19)27-2)21(25)13-23-9-7-16-17(22)4-3-5-18(16)23/h3-5,7,9-11H,6,8,12-13H2,1-2H3
• InChIKey: XXOQHNBHTLWIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-bromo-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(4-bromoindol-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

登记号

• PubChem SID: 164279770
• PubChem CID: 49652547

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6318483
• LogD (pH = 7.4): 3.6318483
• Log P: 3.6318483
• 摩尔折射率: 108.2128 cm^3
• 极化性: 42.536896 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 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