1,1,1,5,5,5-hexafluoro-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pentane-2,4-dione

• ChemBase编号: 191658
• 分子式: C17H15F6NO5
• 平均质量: 427.2951192
• 单一同位素质量: 427.08544191
• SMILES: c12C(C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C)cc2c1OCO2
• InChI: InChI=1S/C17H15F6NO5/c1-24-4-3-7-5-8-12(29-6-28-8)13(27-2)9(7)11(24)10(14(25)16(18,19)20)15(26)17(21,22)23/h5,10-11H,3-4,6H2,1-2H3
• InChIKey: SKNFOVSLASWEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,5,5,5-hexafluoro-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pentane-2,4-dione
• IUPAC传统名: 1,1,1,5,5,5-hexafluoro-3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pentane-2,4-dione

登记号

• PubChem SID: 164247568
• PubChem CID: 3707402

理论计算性质

• Acid pKa: 10.417898
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.68757
• LogD (pH = 7.4): 3.8503919
• Log P: 3.8534436
• 摩尔折射率: 86.0089 cm^3
• 极化性: 31.979557 Å^3
• 极化表面积: 65.07 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: Derivatives & analogs of Natural Compounds