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

• ChemBase编号: 217804
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: c1(C2c3c(c4c(cc3CCN2C)OCO4)OC)c[nH]c2c1ccc(c2)F
• Canonical SMILES: COc1c2c(CCN(C2c2c[nH]c3c2ccc(c3)F)C)cc2c1OCO2
• InChI: InChI=1S/C20H19FN2O3/c1-23-6-5-11-7-16-19(26-10-25-16)20(24-2)17(11)18(23)14-9-22-15-8-12(21)3-4-13(14)15/h3-4,7-9,18,22H,5-6,10H2,1-2H3
• InChIKey: HRVDDWSWDXRXPC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273714
• PubChem CID: 16407799

理论计算性质

• Acid pKa: 15.45353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5385334
• LogD (pH = 7.4): 3.1383324
• Log P: 3.4457974
• 摩尔折射率: 95.7261 cm^3
• 极化性: 37.8335 Å^3
• 极化表面积: 46.72 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