N-benzyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 667441
• 分子式: C17H17F3N2O3
• 平均质量: 354.3236896
• 单一同位素质量: 354.11912707
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CC(F)(F)F)Cc1ccccc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CC(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C17H17F3N2O3/c1-25-14-8-5-9-21(16(14)24)11-15(23)22(12-17(18,19)20)10-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3
• InChIKey: KXCDGCRLBBATSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: N-benzyl-2-(3-methoxy-2-oxopyridin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
• 别名: N-benzyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.154516
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9045032
• LogD (pH = 7.4): 1.9045032
• Log P: 1.9045032
• 摩尔折射率: 87.4235 cm^3
• 极化性: 31.81332 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.95
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7