4-[5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)furan-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 379954
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C21H23NO5/c1-21(2,24)9-7-16-5-6-17(27-16)20(23)22-10-8-14-11-18(25-3)19(26-4)12-15(14)13-22/h5-6,11-12,24H,8,10,13H2,1-4H3
• InChIKey: CPAKTMFFCKOPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)furan-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]-2-methylbut-3-yn-2-ol
• 别名: 4-{5-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-2-furyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.104151
• LogD (pH = 7.4): 2.1041508
• Log P: 2.104151
• 摩尔折射率: 99.5516 cm^3
• 极化性: 38.20844 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.12
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 5