7-[(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]-4-(trifluoromethyl)-2H-chromen-2-one

• ChemBase编号: 200777
• 分子式: C25H20F3NO6
• 平均质量: 487.4246096
• 单一同位素质量: 487.12427203
• SMILES: c1(C(F)(F)F)c2c(oc(=O)c1)cc(cc2)OCC#CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc3c(c2)oc(=O)cc3C(F)(F)F)C)cc2c1OCO2
• InChI: InChI=1S/C25H20F3NO6/c1-29-8-7-14-10-20-23(34-13-33-20)24(31-2)22(14)18(29)4-3-9-32-15-5-6-16-17(25(26,27)28)12-21(30)35-19(16)11-15/h5-6,10-12,18H,7-9,13H2,1-2H3
• InChIKey: OASLOYFPHBGTSZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256687
• PubChem CID: 4257397

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2646098
• LogD (pH = 7.4): 4.0430107
• Log P: 4.0716896
• 摩尔折射率: 119.6313 cm^3
• 极化性: 44.637035 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds