2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 782249
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(=O)n(ccc2c1ccc(c2OC)OC)CC(=O)NCC1OCCC1
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)NCC1CCCO1
• InChI: InChI=1S/C18H22N2O5/c1-23-15-6-5-14-13(17(15)24-2)7-8-20(18(14)22)11-16(21)19-10-12-4-3-9-25-12/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,21)
• InChIKey: TUQBQMGWCVEIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.67705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54586905
• LogD (pH = 7.4): 0.54586905
• Log P: 0.54586905
• 摩尔折射率: 92.3171 cm^3
• 极化性: 35.102627 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.47
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6