2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 374005
• 分子式: C17H19F3N2O4
• 平均质量: 372.3389696
• 单一同位素质量: 372.12969176
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N(CC(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)Cn1ccc2c(c1=O)ccc(c2OC)OC)CC(F)(F)F
• InChI: InChI=1S/C17H19F3N2O4/c1-4-21(10-17(18,19)20)14(23)9-22-8-7-11-12(16(22)24)5-6-13(25-2)15(11)26-3/h5-8H,4,9-10H2,1-3H3
• InChIKey: QKXKQEFZRUBKKL-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-ethyl-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.207142
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6628603
• LogD (pH = 7.4): 1.6628603
• Log P: 1.6628603
• 摩尔折射率: 89.1578 cm^3
• 极化性: 32.67525 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.48
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7