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

• ChemBase编号: 188884
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: c12c(c3c(cc2CCN(C1C#CC(O)C)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CC(O)C)C)cc2c1OCO2
• InChI: InChI=1S/C16H19NO4/c1-10(18)4-5-12-14-11(6-7-17(12)2)8-13-15(16(14)19-3)21-9-20-13/h8,10,12,18H,6-7,9H2,1-3H3
• InChIKey: DBTOSWJNZNWOMZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244794
• PubChem CID: 4418638

理论计算性质

• Acid pKa: 14.023188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99315584
• LogD (pH = 7.4): 1.6595229
• Log P: 1.6801773
• 摩尔折射率: 79.0851 cm^3
• 极化性: 30.295807 Å^3
• 极化表面积: 51.16 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: Rare Derivatives of Natural Compounds