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

• ChemBase编号: 222104
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: n1(c2c(cc1)cc(cc2)Cl)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1ccc2c1ccc(c2)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-26-19-10-14-5-8-24(12-16(14)11-20(19)27-2)21(25)13-23-7-6-15-9-17(22)3-4-18(15)23/h3-4,6-7,9-11H,5,8,12-13H2,1-2H3
• InChIKey: ILIHICOMWUVSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(5-chloroindol-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

登记号

• PubChem SID: 164278014
• PubChem CID: 39377653

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4671404
• LogD (pH = 7.4): 3.4671404
• Log P: 3.4671404
• 摩尔折射率: 105.3948 cm^3
• 极化性: 41.70171 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