ethyl 2-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]benzoate hydrochloride

• ChemBase编号: 189929
• 分子式: C24H26ClNO6
• 平均质量: 459.91934
• 单一同位素质量: 459.14486524
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1c(C(=O)OCC)cccc1)C)OCO3)OC.Cl
• Canonical SMILES: CCOC(=O)c1ccccc1OCC#CC1N(C)CCc2c1c(OC)c1c(c2)OCO1.Cl
• InChI: InChI=1S/C24H25NO6.ClH/c1-4-28-24(26)17-8-5-6-10-19(17)29-13-7-9-18-21-16(11-12-25(18)2)14-20-22(23(21)27-3)31-15-30-20;/h5-6,8,10,14,18H,4,11-13,15H2,1-3H3;1H
• InChIKey: WDESHDMQHGNPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]benzoate hydrochloride
• IUPAC传统名: ethyl 2-[(3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]benzoate hydrochloride

登记号

• PubChem SID: 164245839
• PubChem CID: 52993669

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1711326
• LogD (pH = 7.4): 3.9308574
• Log P: 3.9580388
• 摩尔折射率: 115.7001 cm^3
• 极化性: 44.370518 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 8
• 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: Rare Derivatives of Natural Compounds