1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-indole

• ChemBase编号: 187798
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1(C2c3c(c4c(cc3CCN2C)OCO4)OC)ccc2c1cccc2
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)n1ccc2c1cccc2
• InChI: InChI=1S/C20H20N2O3/c1-21-9-7-14-11-16-18(25-12-24-16)19(23-2)17(14)20(21)22-10-8-13-5-3-4-6-15(13)22/h3-6,8,10-11,20H,7,9,12H2,1-2H3
• InChIKey: GCFFMCJNDXSLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-indole
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}indole

登记号

• PubChem SID: 164243708
• PubChem CID: 3639811

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7953258
• LogD (pH = 7.4): 3.4653935
• Log P: 3.8701303
• 摩尔折射率: 94.9502 cm^3
• 极化性: 38.19401 Å^3
• 极化表面积: 35.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds