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

• ChemBase编号: 224369
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1(c(cc2c1cccc2)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H24N2O3/c1-15-10-17-6-4-5-7-19(17)24(15)14-22(25)23-9-8-16-11-20(26-2)21(27-3)12-18(16)13-23/h4-7,10-12H,8-9,13-14H2,1-3H3
• InChIKey: IDOVAIFRODAKBN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280279
• PubChem CID: 38446103

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.062657
• LogD (pH = 7.4): 3.062657
• Log P: 3.062657
• 摩尔折射率: 105.7397 cm^3
• 极化性: 41.61418 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