2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 856336
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N(CC1OCCOC1)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C19H24N2O6/c1-20(10-13-12-26-8-9-27-13)17(22)11-21-7-6-14-15(19(21)23)4-5-16(24-2)18(14)25-3/h4-7,13H,8-12H2,1-3H3
• InChIKey: GUNWIMBDTIVHOQ-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-(1,4-dioxan-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide
• 别名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.301537
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.14524719
• LogD (pH = 7.4): 0.14524719
• Log P: 0.14524719
• 摩尔折射率: 98.7473 cm^3
• 极化性: 37.663544 Å^3
• 极化表面积: 77.54 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: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.69
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6