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

• ChemBase编号: 198912
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(c[nH]c2c1ccc(c2)OC)C(=O)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2C(=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H24N2O4/c1-26-16-4-5-17-18(11-23-19(17)10-16)20(25)13-24-7-6-14-8-21(27-2)22(28-3)9-15(14)12-24/h4-5,8-11,23H,6-7,12-13H2,1-3H3
• InChIKey: RWVXLJIWYRVQPC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254822
• PubChem CID: 1803170

理论计算性质

• Acid pKa: 13.1156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9315045
• LogD (pH = 7.4): 2.7777517
• Log P: 2.8125017
• 摩尔折射率: 108.2881 cm^3
• 极化性: 42.66293 Å^3
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 6
• 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