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

• ChemBase编号: 191737
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12c(c3c(cc1CCN(C2C#CCN(C)C)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCN(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C17H22N2O3/c1-18(2)8-5-6-13-15-12(7-9-19(13)3)10-14-16(17(15)20-4)22-11-21-14/h10,13H,7-9,11H2,1-4H3
• InChIKey: HCRWMYVSNAZZNT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247647
• PubChem CID: 3697975

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3028942
• LogD (pH = 7.4): 1.0460536
• Log P: 1.9723489
• 摩尔折射率: 86.3931 cm^3
• 极化性: 33.027554 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4
• 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