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

• ChemBase编号: 215082
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c12C(Nc3c(C#N)cccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2Nc2ccccc2C#N)C)cc2c1OCO2
• InChI: InChI=1S/C19H19N3O3/c1-22-8-7-12-9-15-17(25-11-24-15)18(23-2)16(12)19(22)21-14-6-4-3-5-13(14)10-20/h3-6,9,19,21H,7-8,11H2,1-2H3
• InChIKey: CTFGTJIDRGRBCD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270992
• PubChem CID: 16405726

理论计算性质

• Acid pKa: 12.602262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7807689
• LogD (pH = 7.4): 2.8752165
• Log P: 2.8765666
• 摩尔折射率: 94.8824 cm^3
• 极化性: 35.959118 Å^3
• 极化表面积: 66.75 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

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds