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

• ChemBase编号: 190158
• 分子式: C25H22BrNO4
• 平均质量: 480.35048
• 单一同位素质量: 479.07322019
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1c(c2c(cc1)cccc2)Br)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc3c(c2Br)cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C25H22BrNO4/c1-27-12-11-17-14-21-24(31-15-30-21)25(28-2)22(17)19(27)8-5-13-29-20-10-9-16-6-3-4-7-18(16)23(20)26/h3-4,6-7,9-10,14,19H,11-13,15H2,1-2H3
• InChIKey: ZGWGHDUMKQQNII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(1-bromonaphthalen-2-yl)oxy]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-[(1-bromonaphthalen-2-yl)oxy]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: 164246068
• PubChem CID: 4586117

理论计算性质

• 极化性: 48.276844 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: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.555826
• LogD (pH = 7.4): 5.327826
• Log P: 5.3559833
• 摩尔折射率: 122.9992 cm^3

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds