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

• ChemBase编号: 215205
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c12C(N3c4c(CC3)cccc4)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2N2CCc3c2cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C20H22N2O3/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/h3-6,11,20H,7-10,12H2,1-2H3
• InChIKey: QIWSBTSMIPCUPT-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}-2,3-dihydro-1H-indole
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2,3-dihydroindole

登记号

• PubChem SID: 164271115
• PubChem CID: 16405827

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2184398
• LogD (pH = 7.4): 3.6848161
• Log P: 3.6956246
• 摩尔折射率: 96.7052 cm^3
• 极化性: 36.99851 Å^3
• 极化表面积: 34.17 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: Derivatives & analogs of Natural Compounds