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

• ChemBase编号: 223171
• 分子式: C22H23BrN2O3
• 平均质量: 443.33362
• 单一同位素质量: 442.08920461
• SMILES: c12ccn(c1cccc2Br)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCn1ccc2c1cccc2Br
• InChI: InChI=1S/C22H23BrN2O3/c1-27-20-12-15-6-9-25(14-16(15)13-21(20)28-2)22(26)8-11-24-10-7-17-18(23)4-3-5-19(17)24/h3-5,7,10,12-13H,6,8-9,11,14H2,1-2H3
• InChIKey: LQONHMABXDYPED-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279081
• PubChem CID: 49652032

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: 44.37149 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