1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase编号: 187858
• 分子式: C23H25NO5S
• 平均质量: 427.5133
• 单一同位素质量: 427.14534391
• SMILES: c12C(CC(=O)c3sc(C#CC(O)(C)C)cc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(s2)C#CC(O)(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C23H25NO5S/c1-23(2,26)9-7-15-5-6-19(30-15)17(25)12-16-20-14(8-10-24(16)3)11-18-21(22(20)27-4)29-13-28-18/h5-6,11,16,26H,8,10,12-13H2,1-4H3
• InChIKey: IXXMKPUQHAWBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC传统名: 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

登记号

• PubChem SID: 164243768
• PubChem CID: 3649440

理论计算性质

• Acid pKa: 13.562379
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4483826
• LogD (pH = 7.4): 3.3567579
• Log P: 3.3980622
• 摩尔折射率: 112.5905 cm^3
• 极化性: 44.15081 Å^3
• 极化表面积: 68.23 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