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

• ChemBase编号: 221266
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: n1(C2c3c(c4c(cc3CCN2C)OCO4)OC)cc(c2c1cccc2)CC#N
• Canonical SMILES: N#CCc1cn(c2c1cccc2)C1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C22H21N3O3/c1-24-10-8-14-11-18-20(28-13-27-18)21(26-2)19(14)22(24)25-12-15(7-9-23)16-5-3-4-6-17(16)25/h3-6,11-12,22H,7-8,10,13H2,1-2H3
• InChIKey: IKJSVENQEYHAKN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277176
• PubChem CID: 42648763

理论计算性质

• Acid pKa: 14.154005
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6165099
• LogD (pH = 7.4): 3.2356439
• Log P: 3.5658274
• 摩尔折射率: 105.2371 cm^3
• 极化性: 41.70706 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3
• 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