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

• ChemBase编号: 187870
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: n1(C2c3c(c4c(cc3CCN2C)OCO4)OC)c(cc2c1cccc2)C
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)n1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c1-13-10-14-6-4-5-7-16(14)23(13)21-18-15(8-9-22(21)2)11-17-19(20(18)24-3)26-12-25-17/h4-7,10-11,21H,8-9,12H2,1-3H3
• InChIKey: QALWOCBAGFCWCP-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-methyl-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-methylindole

登记号

• PubChem SID: 164243780
• PubChem CID: 4638609

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7838598
• LogD (pH = 7.4): 3.516713
• Log P: 4.0696917
• 摩尔折射率: 100.0999 cm^3
• 极化性: 39.957783 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