3-(5-bromo-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 220140
• 分子式: C22H23BrN2O3
• 平均质量: 443.33362
• 单一同位素质量: 442.08920461
• SMILES: N1(C(=O)CCn2c3c(cc2)cc(cc3)Br)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C22H23BrN2O3/c1-27-20-12-15-5-9-25(14-17(15)13-21(20)28-2)22(26)7-10-24-8-6-16-11-18(23)3-4-19(16)24/h3-4,6,8,11-13H,5,7,9-10,14H2,1-2H3
• InChIKey: NQYJFSZBWHZIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-bromo-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-(5-bromoindol-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

登记号

• PubChem SID: 164276050
• PubChem CID: 17571984

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8688612
• LogD (pH = 7.4): 3.8688612
• Log P: 3.8688612
• 摩尔折射率: 112.9122 cm^3
• 极化性: 44.367615 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 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