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

• ChemBase编号: 217272
• 分子式: C17H22ClNO4
• 平均质量: 339.81388
• 单一同位素质量: 339.12373587
• SMILES: c12c(c3c(cc2CCN(C1C#CC(O)(C)C)C)OCO3)OC.Cl
• Canonical SMILES: COc1c2c(CCN(C2C#CC(O)(C)C)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C17H21NO4.ClH/c1-17(2,19)7-5-12-14-11(6-8-18(12)3)9-13-15(16(14)20-4)22-10-21-13;/h9,12,19H,6,8,10H2,1-4H3;1H
• InChIKey: FYQTUQPWXRVCMX-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}-2-methylbut-3-yn-2-ol hydrochloride
• IUPAC传统名: 4-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-methylbut-3-yn-2-ol hydrochloride

登记号

• PubChem SID: 164273182
• PubChem CID: 44668021

理论计算性质

• Acid pKa: 13.8057575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2099981
• LogD (pH = 7.4): 1.9360987
• Log P: 1.960754
• 摩尔折射率: 83.7233 cm^3
• 极化性: 32.13246 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds