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

• ChemBase编号: 221498
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H24N2O4/c1-26-18-4-5-19-16(10-18)7-8-23(19)14-22(25)24-9-6-15-11-20(27-2)21(28-3)12-17(15)13-24/h4-5,7-8,10-12H,6,9,13-14H2,1-3H3
• InChIKey: OIYDZMYNIOIRGW-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-(5-methoxy-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxyindol-1-yl)ethanone

登记号

• PubChem SID: 164277408
• PubChem CID: 29147496

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7054245
• LogD (pH = 7.4): 2.7054245
• Log P: 2.7054245
• 摩尔折射率: 107.0532 cm^3
• 极化性: 42.357006 Å^3
• 极化表面积: 52.93 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