5-[3-(4-fluorophenoxy)prop-1-yn-1-yl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

• ChemBase编号: 190421
• 分子式: C21H20FNO4
• 平均质量: 369.3862032
• 单一同位素质量: 369.13763635
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1ccc(F)cc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc(cc2)F)C)cc2c1OCO2
• InChI: InChI=1S/C21H20FNO4/c1-23-10-9-14-12-18-20(27-13-26-18)21(24-2)19(14)17(23)4-3-11-25-16-7-5-15(22)6-8-16/h5-8,12,17H,9-11,13H2,1-2H3
• InChIKey: LSOSEYNMNBUNJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246331
• PubChem CID: 3697974

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9170578
• LogD (pH = 7.4): 3.710518
• Log P: 3.7404559
• 摩尔折射率: 99.1426 cm^3
• 极化性: 37.771275 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5
• 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